(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid

C19H15ClN2O6 — CID 22360863

IUPAC(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15ClN2O6/c20-12-2-3-14(22-17(23)5-6-18(24)25)13(8-12)19(26)21-9-11-1-4-15-16(7-11)28-10-27-15/h1-8H,9-10H2,(H,21,26)(H,22,23)(H,24,25)/b6-5+
InChIKeyCHKODEPSGCSUBZ-AATRIKPKSA-N
MW402.79 g/mol
LogP2.58
Rot. Bonds6

About (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid

(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid (PubChem CID 22360863) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid
PubChem CID22360863
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC Name(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15ClN2O6/c20-12-2-3-14(22-17(23)5-6-18(24)25)13(8-12)19(26)21-9-11-1-4-15-16(7-11)28-10-27-15/h1-8H,9-10H2,(H,21,26)(H,22,23)(H,24,25)/b6-5+
InChIKeyCHKODEPSGCSUBZ-AATRIKPKSA-N
XLogP2.58
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid
CID 142632900
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide
CID 22360845
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]benzamide
CID 19701944
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999501
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 8934605
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 16551611
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid (CID 22360863) is (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid?
The InChIKey is CHKODEPSGCSUBZ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c20-12-2-3-14(22-17(23)5-6-18(24)25)13(8-12)19(26)21-9-11-1-4-15-16(7-11)28-10-27-15/h1-8H,9-10H2,(H,21,26)(H,22,23)(H,24,25)/b6-5+.
What are the key properties of (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid?
(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid has a molecular weight of 402.79 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22360863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).