ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene

C94H123IN2O20 — CID 157066330

IUPACethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene
SMILESCCCCOc1cccc([C@H]2CCN(Cc3ccc(OC)cc3)[C@@H](C)[C@H]2C(=O)OCC)c1.CCOC(=O)/C=C(/C)OCc1ccc(OC)cc1.CCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C=CC1c1cccc(OCCOC)c1.CCOC(=O)[C@@H]1[C@H](C)OCC[C@@H]1c1cccc(OCCOC)c1.COCCOc1cccc(I)c1
InChIInChI=1S/C27H37NO4.C26H31NO5.C18H26O5.C14H18O4.C9H11IO2/c1-5-7-17-32-24-10-8-9-22(18-24)25-15-16-28(20(3)26(25)27(29)31-6-2)19-21-11-13-23(30-4)14-12-21;1-5-31-26(28)25-19(2)27(18-20-9-11-22(30-4)12-10-20)14-13-24(25)21-7-6-8-23(17-21)32-16-15-29-3;1-4-21-18(19)17-13(2)22-9-8-16(17)14-6-5-7-15(12-14)23-11-10-20-3;1-4-17-14(15)9-11(2)18-10-12-5-7-13(16-3)8-6-12;1-11-5-6-12-9-4-2-3-8(10)7-9/h8-14,18,20,25-26H,5-7,15-17,19H2,1-4H3;6-14,17,24H,5,15-16,18H2,1-4H3;5-7,12-13,16-17H,4,8-11H2,1-3H3;5-9H,4,10H2,1-3H3;2-4,7H,5-6H2,1H3/b;;;11-9-;/t20-,25+,26+;;13-,16+,17+;;/m0.0../s1
InChIKeyABXLGRBYARHMJE-DXWJMRFISA-N
MW1727.92 g/mol
LogP17.88
Rot. Bonds37

About ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene

ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene (PubChem CID 157066330) has the molecular formula C94H123IN2O20 and a molecular weight of 1727.92 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene
PubChem CID157066330
Molecular FormulaC94H123IN2O20
Molecular Weight1727.92 g/mol
Exact Mass1726.77
IUPAC Nameethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene
SMILESCCCCOc1cccc([C@H]2CCN(Cc3ccc(OC)cc3)[C@@H](C)[C@H]2C(=O)OCC)c1.CCOC(=O)/C=C(/C)OCc1ccc(OC)cc1.CCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C=CC1c1cccc(OCCOC)c1.CCOC(=O)[C@@H]1[C@H](C)OCC[C@@H]1c1cccc(OCCOC)c1.COCCOc1cccc(I)c1
InChIInChI=1S/C27H37NO4.C26H31NO5.C18H26O5.C14H18O4.C9H11IO2/c1-5-7-17-32-24-10-8-9-22(18-24)25-15-16-28(20(3)26(25)27(29)31-6-2)19-21-11-13-23(30-4)14-12-21;1-5-31-26(28)25-19(2)27(18-20-9-11-22(30-4)12-10-20)14-13-24(25)21-7-6-8-23(17-21)32-16-15-29-3;1-4-21-18(19)17-13(2)22-9-8-16(17)14-6-5-7-15(12-14)23-11-10-20-3;1-4-17-14(15)9-11(2)18-10-12-5-7-13(16-3)8-6-12;1-11-5-6-12-9-4-2-3-8(10)7-9/h8-14,18,20,25-26H,5-7,15-17,19H2,1-4H3;6-14,17,24H,5,15-16,18H2,1-4H3;5-7,12-13,16-17H,4,8-11H2,1-3H3;5-9H,4,10H2,1-3H3;2-4,7H,5-6H2,1H3/b;;;11-9-;/t20-,25+,26+;;13-,16+,17+;;/m0.0../s1
InChIKeyABXLGRBYARHMJE-DXWJMRFISA-N
XLogP17.88
TPSA222.44 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.92
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene with MolForge

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Related Compounds

1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one
CID 130271529
1-bromo-2-methoxyethane;tert-butyl (2R,3S,4R)-3-ethyl-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate;tert-butyl (2R,3R,4R)-3-ethyl-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate;bis(tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate);tetrakis(carbon dioxide);3,3-diethoxyprop-1-ene;3-ethyl-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine;(2R,3R,4R)-3-ethyl-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene;3-iodophenol;methane;(E)-3-[3-(2-methoxyethoxy)phenyl]prop-2-enal;methyl thiohypofluorite
CID 157056178
ethyl 2-(fluoromethyl)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3-carboxylate
CID 126649743
ethyl (4R)-4-(3-methoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457177
ethyl (4R)-1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-phenyl-4H-quinoline-3-carboxylate
CID 132500030
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854146
ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 70114638

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene?
The IUPAC name of ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene (CID 157066330) is ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene.
What is the SMILES notation for ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene?
The canonical SMILES for ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene is CCCCOc1cccc([C@H]2CCN(Cc3ccc(OC)cc3)[C@@H](C)[C@H]2C(=O)OCC)c1.CCOC(=O)/C=C(/C)OCc1ccc(OC)cc1.CCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C=CC1c1cccc(OCCOC)c1.CCOC(=O)[C@@H]1[C@H](C)OCC[C@@H]1c1cccc(OCCOC)c1.COCCOc1cccc(I)c1.
What is the InChIKey of ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene?
The InChIKey is ABXLGRBYARHMJE-DXWJMRFISA-N. The full InChI is InChI=1S/C27H37NO4.C26H31NO5.C18H26O5.C14H18O4.C9H11IO2/c1-5-7-17-32-24-10-8-9-22(18-24)25-15-16-28(20(3)26(25)27(29)31-6-2)19-21-11-13-23(30-4)14-12-21;1-5-31-26(28)25-19(2)27(18-20-9-11-22(30-4)12-10-20)14-13-24(25)21-7-6-8-23(17-21)32-16-15-29-3;1-4-21-18(19)17-13(2)22-9-8-16(17)14-6-5-7-15(12-14)23-11-10-20-3;1-4-17-14(15)9-11(2)18-10-12-5-7-13(16-3)8-6-12;1-11-5-6-12-9-4-2-3-8(10)7-9/h8-14,18,20,25-26H,5-7,15-17,19H2,1-4H3;6-14,17,24H,5,15-16,18H2,1-4H3;5-7,12-13,16-17H,4,8-11H2,1-3H3;5-9H,4,10H2,1-3H3;2-4,7H,5-6H2,1H3/b;;;11-9-;/t20-,25+,26+;;13-,16+,17+;;/m0.0../s1.
What are the key properties of ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene?
ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene has a molecular weight of 1727.92 g/mol, XLogP of 17.88, 37 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene is sourced from PubChem (CID 157066330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).