ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate

C24H24ClNO6 — CID 76577560

IUPACethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate
SMILESC=CCN(C(=O)C=CC(=O)OCC)c1ccc(Cl)cc1C(=O)c1cccc(OC)c1OC
InChIInChI=1S/C24H24ClNO6/c1-5-14-26(21(27)12-13-22(28)32-6-2)19-11-10-16(25)15-18(19)23(29)17-8-7-9-20(30-3)24(17)31-4/h5,7-13,15H,1,6,14H2,2-4H3
InChIKeyGXKYDELSZKVYEK-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.23
Rot. Bonds10

About ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate

ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate (PubChem CID 76577560) has the molecular formula C24H24ClNO6 and a molecular weight of 457.91 g/mol. Its IUPAC name is ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate
PubChem CID76577560
Molecular FormulaC24H24ClNO6
Molecular Weight457.91 g/mol
Exact Mass457.13
IUPAC Nameethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate
SMILESC=CCN(C(=O)C=CC(=O)OCC)c1ccc(Cl)cc1C(=O)c1cccc(OC)c1OC
InChIInChI=1S/C24H24ClNO6/c1-5-14-26(21(27)12-13-22(28)32-6-2)19-11-10-16(25)15-18(19)23(29)17-8-7-9-20(30-3)24(17)31-4/h5,7-13,15H,1,6,14H2,2-4H3
InChIKeyGXKYDELSZKVYEK-UHFFFAOYSA-N
XLogP4.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 76603571
N'-chloro-N-(1-chloroethenyl)-N-[4-chloro-2-(2-methoxy-3-methylbenzoyl)phenyl]-2-oxoethanimidamide
CID 143455791
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-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 139908763
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
(5-chloro-2-methoxyphenyl)-(2-ethoxyphenyl)methanone
CID 79020316
2,5-dichloro-N-(2-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
CID 100507319
(2,3-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 105079255
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate (CID 76577560) is ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate is C=CCN(C(=O)C=CC(=O)OCC)c1ccc(Cl)cc1C(=O)c1cccc(OC)c1OC.
What is the InChIKey of ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate?
The InChIKey is GXKYDELSZKVYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO6/c1-5-14-26(21(27)12-13-22(28)32-6-2)19-11-10-16(25)15-18(19)23(29)17-8-7-9-20(30-3)24(17)31-4/h5,7-13,15H,1,6,14H2,2-4H3.
What are the key properties of ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate?
ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate has a molecular weight of 457.91 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate is sourced from PubChem (CID 76577560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).