2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C21H16ClN3O4 — CID 136890963

IUPAC2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(N/N=C\c1ccc(O)cc1O)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C21H16ClN3O4/c22-18-4-2-1-3-17(18)21(29)24-15-8-5-13(6-9-15)20(28)25-23-12-14-7-10-16(26)11-19(14)27/h1-12,26-27H,(H,24,29)(H,25,28)/b23-12-
InChIKeyWOXKJWULSMJCCA-FMCGGJTJSA-N
MW409.83 g/mol
LogP3.77
Rot. Bonds5

About 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 136890963) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID136890963
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(N/N=C\c1ccc(O)cc1O)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C21H16ClN3O4/c22-18-4-2-1-3-17(18)21(29)24-15-8-5-13(6-9-15)20(28)25-23-12-14-7-10-16(26)11-19(14)27/h1-12,26-27H,(H,24,29)(H,25,28)/b23-12-
InChIKeyWOXKJWULSMJCCA-FMCGGJTJSA-N
XLogP3.77
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173612
4-acetamido-N-[(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 689755
N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide
CID 136863468
2-chloro-N-[4-[[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 1246601
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135628281
2,4-dichloro-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 136661445
N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 171134368
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-phenylurea
CID 135490420
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136778476
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673755
2-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802196
2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 46496124

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 136890963) is 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is O=C(N/N=C\c1ccc(O)cc1O)c1ccc(NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is WOXKJWULSMJCCA-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-18-4-2-1-3-17(18)21(29)24-15-8-5-13(6-9-15)20(28)25-23-12-14-7-10-16(26)11-19(14)27/h1-12,26-27H,(H,24,29)(H,25,28)/b23-12-.
What are the key properties of 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 409.83 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 136890963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).