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

C23H21ClN2O4 — CID 110340022

IUPAC2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-2-29-22-13-17(14-25-26-20-6-4-3-5-19(20)23(27)28)9-12-21(22)30-15-16-7-10-18(24)11-8-16/h3-14,26H,2,15H2,1H3,(H,27,28)/b25-14+
InChIKeyDQSOMJAEJPHKCM-AFUMVMLFSA-N
MW424.88 g/mol
LogP5.46
Rot. Bonds9

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

2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110340022) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110340022
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-2-29-22-13-17(14-25-26-20-6-4-3-5-19(20)23(27)28)9-12-21(22)30-15-16-7-10-18(24)11-8-16/h3-14,26H,2,15H2,1H3,(H,27,28)/b25-14+
InChIKeyDQSOMJAEJPHKCM-AFUMVMLFSA-N
XLogP5.46
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', '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

3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841250
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 4646183
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110840523
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 45054791
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412
N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 3939298
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 19657560
2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841233
4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110506076
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 110340022) is 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid is CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is DQSOMJAEJPHKCM-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-2-29-22-13-17(14-25-26-20-6-4-3-5-19(20)23(27)28)9-12-21(22)30-15-16-7-10-18(24)11-8-16/h3-14,26H,2,15H2,1H3,(H,27,28)/b25-14+.
What are the key properties of 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid?
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 424.88 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110340022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).