4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

C21H17ClN2O3 — CID 110339706

IUPAC4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C21H17ClN2O3/c22-18-3-1-2-16(12-18)14-27-20-10-4-15(5-11-20)13-23-24-19-8-6-17(7-9-19)21(25)26/h1-13,24H,14H2,(H,25,26)/b23-13+
InChIKeySSVWZWNVOHZBKZ-YDZHTSKRSA-N
MW380.83 g/mol
LogP5.06
Rot. Bonds7

About 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110339706) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110339706
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C21H17ClN2O3/c22-18-3-1-2-16(12-18)14-27-20-10-4-15(5-11-20)13-23-24-19-8-6-17(7-9-19)21(25)26/h1-13,24H,14H2,(H,25,26)/b23-13+
InChIKeySSVWZWNVOHZBKZ-YDZHTSKRSA-N
XLogP5.06
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383078
4-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339795
4-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110337635
2-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339708
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246369
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 1274166
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
N-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382750
N'-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8930207
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 94838632
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 94838624
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (CID 110339706) is 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is SSVWZWNVOHZBKZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-18-3-1-2-16(12-18)14-27-20-10-4-15(5-11-20)13-23-24-19-8-6-17(7-9-19)21(25)26/h1-13,24H,14H2,(H,25,26)/b23-13+.
What are the key properties of 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 380.83 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110339706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).