ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate

C31H34ClNO7 — CID 76603571

IUPACethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(Cl)cc1C(O)c1cccc(CC)c1OC
InChIInChI=1S/C31H34ClNO7/c1-6-20-9-8-10-24(31(20)39-5)30(36)25-17-22(32)12-14-26(25)33(28(34)15-16-29(35)40-7-2)19-21-11-13-23(37-3)18-27(21)38-4/h8-18,30,36H,6-7,19H2,1-5H3
InChIKeyNGEDHAVOMPUMEK-UHFFFAOYSA-N
MW568.07 g/mol
LogP5.66
Rot. Bonds12

About ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate

ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate (PubChem CID 76603571) has the molecular formula C31H34ClNO7 and a molecular weight of 568.07 g/mol. Its IUPAC name is ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
PubChem CID76603571
Molecular FormulaC31H34ClNO7
Molecular Weight568.07 g/mol
Exact Mass567.20
IUPAC Nameethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(Cl)cc1C(O)c1cccc(CC)c1OC
InChIInChI=1S/C31H34ClNO7/c1-6-20-9-8-10-24(31(20)39-5)30(36)25-17-22(32)12-14-26(25)33(28(34)15-16-29(35)40-7-2)19-21-11-13-23(37-3)18-27(21)38-4/h8-18,30,36H,6-7,19H2,1-5H3
InChIKeyNGEDHAVOMPUMEK-UHFFFAOYSA-N
XLogP5.66
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76603295
ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76602978
4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid
CID 68919372
ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 71084501
ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 139908763
2-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941363
ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate
CID 76577560
ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate
CID 101465162
N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane
CID 143972337
2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide
CID 58941417
ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate
CID 70993435
CID 143456140
CID 143456140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate (CID 76603571) is ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(Cl)cc1C(O)c1cccc(CC)c1OC.
What is the InChIKey of ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate?
The InChIKey is NGEDHAVOMPUMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO7/c1-6-20-9-8-10-24(31(20)39-5)30(36)25-17-22(32)12-14-26(25)33(28(34)15-16-29(35)40-7-2)19-21-11-13-23(37-3)18-27(21)38-4/h8-18,30,36H,6-7,19H2,1-5H3.
What are the key properties of ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate?
ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate has a molecular weight of 568.07 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 76603571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).