ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate

C26H21ClN2O6 — CID 2270793

IUPACethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C26H21ClN2O6/c1-2-33-26(32)17-8-10-18(11-9-17)28-25(31)21(29-24(30)19-5-3-4-6-20(19)27)13-16-7-12-22-23(14-16)35-15-34-22/h3-14H,2,15H2,1H3,(H,28,31)(H,29,30)/b21-13-
InChIKeyIJZOKARWGGOXEO-BKUYFWCQSA-N
MW492.92 g/mol
LogP4.66
Rot. Bonds7

About ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate (PubChem CID 2270793) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
PubChem CID2270793
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Nameethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C26H21ClN2O6/c1-2-33-26(32)17-8-10-18(11-9-17)28-25(31)21(29-24(30)19-5-3-4-6-20(19)27)13-16-7-12-22-23(14-16)35-15-34-22/h3-14H,2,15H2,1H3,(H,28,31)(H,29,30)/b21-13-
InChIKeyIJZOKARWGGOXEO-BKUYFWCQSA-N
XLogP4.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
methyl 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 98446664
ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 1352143
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 7258827
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 5293614
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 98441363
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
CID 92913861
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
CID 6617678
ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 5430854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate (CID 2270793) is ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate?
The InChIKey is IJZOKARWGGOXEO-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-2-33-26(32)17-8-10-18(11-9-17)28-25(31)21(29-24(30)19-5-3-4-6-20(19)27)13-16-7-12-22-23(14-16)35-15-34-22/h3-14H,2,15H2,1H3,(H,28,31)(H,29,30)/b21-13-.
What are the key properties of ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate has a molecular weight of 492.92 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2270793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).