2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid

C17H17ClN2O3 — CID 110841310

IUPAC2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCC(C)Oc1ccc(C=NNc2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C17H17ClN2O3/c1-11(2)23-16-8-7-12(9-14(16)18)10-19-20-15-6-4-3-5-13(15)17(21)22/h3-11,20H,1-2H3,(H,21,22)
InChIKeyCZCLDQFLRLDXAL-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.27
Rot. Bonds6

About 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid

2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 110841310) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID110841310
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCC(C)Oc1ccc(C=NNc2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C17H17ClN2O3/c1-11(2)23-16-8-7-12(9-14(16)18)10-19-20-15-6-4-3-5-13(15)17(21)22/h3-11,20H,1-2H3,(H,21,22)
InChIKeyCZCLDQFLRLDXAL-UHFFFAOYSA-N
XLogP4.27
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841250
2-[2-[[3-(difluoromethoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 4692966
3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline
CID 110506541
N-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4675268
2-chloro-N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509304
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110340022
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509270
2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]benzoic acid
CID 20982677
2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841337
2-[2-[(4-bromophenyl)methylidene]hydrazinyl]benzoic acid
CID 3905063
2-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339708
3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110512249

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 110841310) is 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid is CC(C)Oc1ccc(C=NNc2ccccc2C(=O)O)cc1Cl.
What is the InChIKey of 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is CZCLDQFLRLDXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11(2)23-16-8-7-12(9-14(16)18)10-19-20-15-6-4-3-5-13(15)17(21)22/h3-11,20H,1-2H3,(H,21,22).
What are the key properties of 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid?
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 332.79 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).