(Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane

C121H179ClN4O26 — CID 160599474

IUPAC(Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane
SMILESC.C=CCOCCc1ccc(O)cc1.C=CCOCCc1ccc(OC[C@@H](O)CCl)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@H]2CO2)cc1.CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.O=C(O)/C=C\C(=O)O.OCCc1ccc(O)cc1
InChIInChI=1S/C18H29NO3.3C17H27NO3.C14H19ClO3.C14H18O3.C11H14O2.C8H10O2.C4H4O4.CH4/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;3*1-4-10-20-11-9-15-5-7-17(8-6-15)21-13-16(19)12-18-14(2)3;1-2-8-17-9-7-12-3-5-14(6-4-12)18-11-13(16)10-15;1-2-8-15-9-7-12-3-5-13(6-4-12)16-10-14-11-17-14;1-2-8-13-9-7-10-3-5-11(12)6-4-10;9-6-5-7-1-3-8(10)4-2-7;5-3(6)1-2-4(7)8;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;3*4-8,14,16,18-19H,1,9-13H2,2-3H3;2-6,13,16H,1,7-11H2;2-6,14H,1,7-11H2;2-6,12H,1,7-9H2;1-4,9-10H,5-6H2;1-2H,(H,5,6)(H,7,8);1H4/b;;;;;;;;2-1-;/t17-;3*16-;13-;14-;;;;/m000000..../s1
InChIKeyASUZKXZHNMCWIW-XSNBJHSWSA-N
MW2141.22 g/mol
LogP16.93
Rot. Bonds70

About (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane

(Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane (PubChem CID 160599474) has the molecular formula C121H179ClN4O26 and a molecular weight of 2141.22 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane
PubChem CID160599474
Molecular FormulaC121H179ClN4O26
Molecular Weight2141.22 g/mol
Exact Mass2139.25
IUPAC Name(Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane
SMILESC.C=CCOCCc1ccc(O)cc1.C=CCOCCc1ccc(OC[C@@H](O)CCl)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@H]2CO2)cc1.CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.O=C(O)/C=C\C(=O)O.OCCc1ccc(O)cc1
InChIInChI=1S/C18H29NO3.3C17H27NO3.C14H19ClO3.C14H18O3.C11H14O2.C8H10O2.C4H4O4.CH4/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;3*1-4-10-20-11-9-15-5-7-17(8-6-15)21-13-16(19)12-18-14(2)3;1-2-8-17-9-7-12-3-5-14(6-4-12)18-11-13(16)10-15;1-2-8-15-9-7-12-3-5-13(6-4-12)16-10-14-11-17-14;1-2-8-13-9-7-10-3-5-11(12)6-4-10;9-6-5-7-1-3-8(10)4-2-7;5-3(6)1-2-4(7)8;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;3*4-8,14,16,18-19H,1,9-13H2,2-3H3;2-6,13,16H,1,7-11H2;2-6,14H,1,7-11H2;2-6,12H,1,7-9H2;1-4,9-10H,5-6H2;1-2H,(H,5,6)(H,7,8);1H4/b;;;;;;;;2-1-;/t17-;3*16-;13-;14-;;;;/m000000..../s1
InChIKeyASUZKXZHNMCWIW-XSNBJHSWSA-N
XLogP16.93
TPSA417.08 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds70
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002141.22
LogP ≤ 516.93
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 158038084
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine
CID 161341439
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 58583048
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70046725
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride
CID 67451404
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
CID 155158975

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane?
The IUPAC name of (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane (CID 160599474) is (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane?
The canonical SMILES for (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane is C.C=CCOCCc1ccc(O)cc1.C=CCOCCc1ccc(OC[C@@H](O)CCl)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@@H](O)CNC(C)C)cc1.C=CCOCCc1ccc(OC[C@H]2CO2)cc1.CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.O=C(O)/C=C\C(=O)O.OCCc1ccc(O)cc1.
What is the InChIKey of (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane?
The InChIKey is ASUZKXZHNMCWIW-XSNBJHSWSA-N. The full InChI is InChI=1S/C18H29NO3.3C17H27NO3.C14H19ClO3.C14H18O3.C11H14O2.C8H10O2.C4H4O4.CH4/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;3*1-4-10-20-11-9-15-5-7-17(8-6-15)21-13-16(19)12-18-14(2)3;1-2-8-17-9-7-12-3-5-14(6-4-12)18-11-13(16)10-15;1-2-8-15-9-7-12-3-5-13(6-4-12)16-10-14-11-17-14;1-2-8-13-9-7-10-3-5-11(12)6-4-10;9-6-5-7-1-3-8(10)4-2-7;5-3(6)1-2-4(7)8;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;3*4-8,14,16,18-19H,1,9-13H2,2-3H3;2-6,13,16H,1,7-11H2;2-6,14H,1,7-11H2;2-6,12H,1,7-9H2;1-4,9-10H,5-6H2;1-2H,(H,5,6)(H,7,8);1H4/b;;;;;;;;2-1-;/t17-;3*16-;13-;14-;;;;/m000000..../s1.
What are the key properties of (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane?
(Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane has a molecular weight of 2141.22 g/mol, XLogP of 16.93, 70 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 160599474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).