hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol

C132H168N2O20 — CID 161066704

IUPAChydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol
SMILESCCC(C)(CC(CC(C)c1ccc(OC)cc1)C(=O)OC)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc(OC)cc1)C(=O)OC)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc2ccccc2c1)c1ccccc1)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc2ccccc2c1)c1ccncc1)C(=O)OCO.CCC(CC(C)c1ccc(O)cc1)c1ccccn1.CCC(CC(C)c1cccc2c(O)cccc12)c1ccccc1
InChIInChI=1S/C27H32O3.C26H31NO3.C22H24O.2C20H30O6.C17H21NO/c1-4-27(3,26(29)30-19-28)18-25(21-10-6-5-7-11-21)16-20(2)23-15-14-22-12-8-9-13-24(22)17-23;1-4-26(3,25(29)30-18-28)17-24(21-11-13-27-14-12-21)15-19(2)22-10-9-20-7-5-6-8-23(20)16-22;1-3-17(18-9-5-4-6-10-18)15-16(2)19-11-7-13-21-20(19)12-8-14-22(21)23;2*1-6-20(3,19(23)26-13-21)12-16(18(22)25-5)11-14(2)15-7-9-17(24-4)10-8-15;1-3-14(17-6-4-5-11-18-17)12-13(2)15-7-9-16(19)10-8-15/h5-15,17,20,25,28H,4,16,18-19H2,1-3H3;5-14,16,19,24,28H,4,15,17-18H2,1-3H3;4-14,16-17,23H,3,15H2,1-2H3;2*7-10,14,16,21H,6,11-13H2,1-5H3;4-11,13-14,19H,3,12H2,1-2H3
InChIKeyUECPVJAJMPRBIY-UHFFFAOYSA-N
MW2102.79 g/mol
LogP29.49
Rot. Bonds48

About hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol

hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol (PubChem CID 161066704) has the molecular formula C132H168N2O20 and a molecular weight of 2102.79 g/mol. Its IUPAC name is hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol.

Molecular Properties

Compound Namehydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol
PubChem CID161066704
Molecular FormulaC132H168N2O20
Molecular Weight2102.79 g/mol
Exact Mass2101.22
IUPAC Namehydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol
SMILESCCC(C)(CC(CC(C)c1ccc(OC)cc1)C(=O)OC)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc(OC)cc1)C(=O)OC)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc2ccccc2c1)c1ccccc1)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc2ccccc2c1)c1ccncc1)C(=O)OCO.CCC(CC(C)c1ccc(O)cc1)c1ccccn1.CCC(CC(C)c1cccc2c(O)cccc12)c1ccccc1
InChIInChI=1S/C27H32O3.C26H31NO3.C22H24O.2C20H30O6.C17H21NO/c1-4-27(3,26(29)30-19-28)18-25(21-10-6-5-7-11-21)16-20(2)23-15-14-22-12-8-9-13-24(22)17-23;1-4-26(3,25(29)30-18-28)17-24(21-11-13-27-14-12-21)15-19(2)22-10-9-20-7-5-6-8-23(20)16-22;1-3-17(18-9-5-4-6-10-18)15-16(2)19-11-7-13-21-20(19)12-8-14-22(21)23;2*1-6-20(3,19(23)26-13-21)12-16(18(22)25-5)11-14(2)15-7-9-17(24-4)10-8-15;1-3-14(17-6-4-5-11-18-17)12-13(2)15-7-9-16(19)10-8-15/h5-15,17,20,25,28H,4,16,18-19H2,1-3H3;5-14,16,19,24,28H,4,15,17-18H2,1-3H3;4-14,16-17,23H,3,15H2,1-2H3;2*7-10,14,16,21H,6,11-13H2,1-5H3;4-11,13-14,19H,3,12H2,1-2H3
InChIKeyUECPVJAJMPRBIY-UHFFFAOYSA-N
XLogP29.49
TPSA323.42 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002102.79
LogP ≤ 529.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol with MolForge

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Related Compounds

hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate
CID 131972247
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
CID 172972854
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate
CID 131972240
4-(2,6-diphenyloctan-4-yl)pyridine;methane
CID 157478380
(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
CID 174121192
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid
CID 177097774
trimethylsilylmethyl 2-ethyl-2-methyl-4-pyridin-2-ylpentanoate
CID 140790137

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol?
The IUPAC name of hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol (CID 161066704) is hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol.
What is the SMILES notation for hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol?
The canonical SMILES for hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol is CCC(C)(CC(CC(C)c1ccc(OC)cc1)C(=O)OC)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc(OC)cc1)C(=O)OC)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc2ccccc2c1)c1ccccc1)C(=O)OCO.CCC(C)(CC(CC(C)c1ccc2ccccc2c1)c1ccncc1)C(=O)OCO.CCC(CC(C)c1ccc(O)cc1)c1ccccn1.CCC(CC(C)c1cccc2c(O)cccc12)c1ccccc1.
What is the InChIKey of hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol?
The InChIKey is UECPVJAJMPRBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3.C26H31NO3.C22H24O.2C20H30O6.C17H21NO/c1-4-27(3,26(29)30-19-28)18-25(21-10-6-5-7-11-21)16-20(2)23-15-14-22-12-8-9-13-24(22)17-23;1-4-26(3,25(29)30-18-28)17-24(21-11-13-27-14-12-21)15-19(2)22-10-9-20-7-5-6-8-23(20)16-22;1-3-17(18-9-5-4-6-10-18)15-16(2)19-11-7-13-21-20(19)12-8-14-22(21)23;2*1-6-20(3,19(23)26-13-21)12-16(18(22)25-5)11-14(2)15-7-9-17(24-4)10-8-15;1-3-14(17-6-4-5-11-18-17)12-13(2)15-7-9-16(19)10-8-15/h5-15,17,20,25,28H,4,16,18-19H2,1-3H3;5-14,16,19,24,28H,4,15,17-18H2,1-3H3;4-14,16-17,23H,3,15H2,1-2H3;2*7-10,14,16,21H,6,11-13H2,1-5H3;4-11,13-14,19H,3,12H2,1-2H3.
What are the key properties of hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol?
hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol has a molecular weight of 2102.79 g/mol, XLogP of 29.49, 48 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol is sourced from PubChem (CID 161066704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).