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

C21H17ClN2O3 — CID 110841476

IUPAC3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(NN=Cc2ccccc2OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H17ClN2O3/c22-18-10-8-15(9-11-18)14-27-20-7-2-1-4-17(20)13-23-24-19-6-3-5-16(12-19)21(25)26/h1-13,24H,14H2,(H,25,26)
InChIKeyKHHQDJKAWCBNNL-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.06
Rot. Bonds7

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

3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110841476) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110841476
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(NN=Cc2ccccc2OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H17ClN2O3/c22-18-10-8-15(9-11-18)14-27-20-7-2-1-4-17(20)13-23-24-19-6-3-5-16(12-19)21(25)26/h1-13,24H,14H2,(H,25,26)
InChIKeyKHHQDJKAWCBNNL-UHFFFAOYSA-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

3-chloro-N-[(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 78597661
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
3-chloro-N-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110840263
3-bromo-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 19655678
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 110337114
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 4009755
2-(4-chlorophenyl)-N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379839
3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19580133
N-[(E)-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340211
N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110339561
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110338538
3-[(2Z)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7992359

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (CID 110841476) is 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1cccc(NN=Cc2ccccc2OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is KHHQDJKAWCBNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-18-10-8-15(9-11-18)14-27-20-7-2-1-4-17(20)13-23-24-19-6-3-5-16(12-19)21(25)26/h1-13,24H,14H2,(H,25,26).
What are the key properties of 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
3-[2-[[2-[(4-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 3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).