2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide

C23H17Cl3N2O3 — CID 17117613

IUPAC2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H17Cl3N2O3/c1-31-21-13-16(27-22(29)11-7-14-6-8-15(24)12-19(14)26)9-10-20(21)28-23(30)17-4-2-3-5-18(17)25/h2-13H,1H3,(H,27,29)(H,28,30)/b11-7+
InChIKeyBFLJUGYAQORAMB-YRNVUSSQSA-N
MW475.76 g/mol
LogP6.56
Rot. Bonds6

About 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide

2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide (PubChem CID 17117613) has the molecular formula C23H17Cl3N2O3 and a molecular weight of 475.76 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide
PubChem CID17117613
Molecular FormulaC23H17Cl3N2O3
Molecular Weight475.76 g/mol
Exact Mass474.03
IUPAC Name2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H17Cl3N2O3/c1-31-21-13-16(27-22(29)11-7-14-6-8-15(24)12-19(14)26)9-10-20(21)28-23(30)17-4-2-3-5-18(17)25/h2-13H,1H3,(H,27,29)(H,28,30)/b11-7+
InChIKeyBFLJUGYAQORAMB-YRNVUSSQSA-N
XLogP6.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17117615
5-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-methoxybenzamide
CID 17111377
2-chloro-N-[4-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]-2-methoxyphenyl]benzamide
CID 4234240
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17115520
3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 868727
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17115565
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
2-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]-2-methoxyphenyl]benzamide
CID 17111369
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 1348173
methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate
CID 1183481

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide (CID 17117613) is 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide is COc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide?
The InChIKey is BFLJUGYAQORAMB-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H17Cl3N2O3/c1-31-21-13-16(27-22(29)11-7-14-6-8-15(24)12-19(14)26)9-10-20(21)28-23(30)17-4-2-3-5-18(17)25/h2-13H,1H3,(H,27,29)(H,28,30)/b11-7+.
What are the key properties of 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide?
2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide has a molecular weight of 475.76 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 17117613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).