3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid

C17H16Cl2N2O3 — CID 110505192

IUPAC3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCC(C)Oc1c(Cl)cc(/C=N/Nc2cccc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C17H16Cl2N2O3/c1-10(2)24-16-14(18)6-11(7-15(16)19)9-20-21-13-5-3-4-12(8-13)17(22)23/h3-10,21H,1-2H3,(H,22,23)/b20-9+
InChIKeyJZESMTLQHKXOFX-AWQFTUOYSA-N
MW367.23 g/mol
LogP4.92
Rot. Bonds6

About 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 110505192) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID110505192
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCC(C)Oc1c(Cl)cc(/C=N/Nc2cccc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C17H16Cl2N2O3/c1-10(2)24-16-14(18)6-11(7-15(16)19)9-20-21-13-5-3-4-12(8-13)17(22)23/h3-10,21H,1-2H3,(H,22,23)/b20-9+
InChIKeyJZESMTLQHKXOFX-AWQFTUOYSA-N
XLogP4.92
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 54.92
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

4-[(2Z)-2-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9013031
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507236
3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19578704
3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 40552935
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110504886
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939
3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596969
1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea
CID 110532392
4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 84901065
3-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 4675648
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 9243043
3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505202

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 110505192) is 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid is CC(C)Oc1c(Cl)cc(/C=N/Nc2cccc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is JZESMTLQHKXOFX-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c1-10(2)24-16-14(18)6-11(7-15(16)19)9-20-21-13-5-3-4-12(8-13)17(22)23/h3-10,21H,1-2H3,(H,22,23)/b20-9+.
What are the key properties of 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 367.23 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110505192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).