ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate

C27H34ClNO7 — CID 139908763

IUPACethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C27H34ClNO7/c1-8-36-24(31)12-11-23(30)29(16-27(2,3)4)20-10-9-17(28)13-19(20)26(32)25-21(34-6)14-18(33-5)15-22(25)35-7/h9-15,26,32H,8,16H2,1-7H3
InChIKeySTIFGLXNHLLTFT-UHFFFAOYSA-N
MW520.02 g/mol
LogP4.95
Rot. Bonds10

About ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate

ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate (PubChem CID 139908763) has the molecular formula C27H34ClNO7 and a molecular weight of 520.02 g/mol. Its IUPAC name is ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
PubChem CID139908763
Molecular FormulaC27H34ClNO7
Molecular Weight520.02 g/mol
Exact Mass519.20
IUPAC Nameethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C27H34ClNO7/c1-8-36-24(31)12-11-23(30)29(16-27(2,3)4)20-10-9-17(28)13-19(20)26(32)25-21(34-6)14-18(33-5)15-22(25)35-7/h9-15,26,32H,8,16H2,1-7H3
InChIKeySTIFGLXNHLLTFT-UHFFFAOYSA-N
XLogP4.95
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.02
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate with MolForge

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Related Compounds

ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 67604576
ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 76603571
ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76603295
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-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76602978
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate
CID 53326299
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)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
(2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
CID 132538844
ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
CID 44550477
ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
CID 46762442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate (CID 139908763) is ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The InChIKey is STIFGLXNHLLTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO7/c1-8-36-24(31)12-11-23(30)29(16-27(2,3)4)20-10-9-17(28)13-19(20)26(32)25-21(34-6)14-18(33-5)15-22(25)35-7/h9-15,26,32H,8,16H2,1-7H3.
What are the key properties of ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate has a molecular weight of 520.02 g/mol, XLogP of 4.95, 10 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-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 139908763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).