2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid

C18H17ClN2O4 — CID 154861455

IUPAC2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid
SMILESCOc1ccc2c(c1)OCCC/C2=N/Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C18H17ClN2O4/c1-24-12-5-7-14-16(3-2-8-25-17(14)10-12)21-20-11-4-6-13(18(22)23)15(19)9-11/h4-7,9-10,20H,2-3,8H2,1H3,(H,22,23)/b21-16-
InChIKeyQMYKPTQLIBYIHR-PGMHBOJBSA-N
MW360.80 g/mol
LogP4.04
Rot. Bonds4

About 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid

2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid (PubChem CID 154861455) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid
PubChem CID154861455
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid
SMILESCOc1ccc2c(c1)OCCC/C2=N/Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C18H17ClN2O4/c1-24-12-5-7-14-16(3-2-8-25-17(14)10-12)21-20-11-4-6-13(18(22)23)15(19)9-11/h4-7,9-10,20H,2-3,8H2,1H3,(H,22,23)/b21-16-
InChIKeyQMYKPTQLIBYIHR-PGMHBOJBSA-N
XLogP4.04
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid with MolForge

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Related Compounds

4-[(2E)-2-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid
CID 154862678
4-[(2E)-2-(6-methoxy-2,3-dihydroinden-1-ylidene)hydrazinyl]benzoic acid
CID 154862519
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
CID 5441593
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
CID 1106058
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
2-chloro-4-(2,4-dimethoxyphenyl)benzoic acid
CID 53227218
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,5-dimethoxybenzoate
CID 5441594
2-chloro-5-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]benzoic acid
CID 6217133
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-fluorobenzoate
CID 5400984
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate
CID 1366843
2-chloro-4-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226266
[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5347342

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid (CID 154861455) is 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid is COc1ccc2c(c1)OCCC/C2=N/Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid?
The InChIKey is QMYKPTQLIBYIHR-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-24-12-5-7-14-16(3-2-8-25-17(14)10-12)21-20-11-4-6-13(18(22)23)15(19)9-11/h4-7,9-10,20H,2-3,8H2,1H3,(H,22,23)/b21-16-.
What are the key properties of 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid?
2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid has a molecular weight of 360.80 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2Z)-2-(8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 154861455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).