4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid

C18H16N2O4 — CID 7369465

IUPAC4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESC#CCOc1ccc(/C=N\Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C18H16N2O4/c1-3-10-24-16-9-4-13(11-17(16)23-2)12-19-20-15-7-5-14(6-8-15)18(21)22/h1,4-9,11-12,20H,10H2,2H3,(H,21,22)/b19-12-
InChIKeyKOXUHJRFJXSSJD-UNOMPAQXSA-N
MW324.34 g/mol
LogP2.85
Rot. Bonds7

About 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid

4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 7369465) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID7369465
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESC#CCOc1ccc(/C=N\Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C18H16N2O4/c1-3-10-24-16-9-4-13(11-17(16)23-2)12-19-20-15-7-5-14(6-8-15)18(21)22/h1,4-9,11-12,20H,10H2,2H3,(H,21,22)/b19-12-
InChIKeyKOXUHJRFJXSSJD-UNOMPAQXSA-N
XLogP2.85
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
4-[(2Z)-2-[(4-methoxy-3-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9012910
4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 45466645
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 19656131
2-[2-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 6054346
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
CID 168533701
4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6151354
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline
CID 9076289
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126307229

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 7369465) is 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid is C#CCOc1ccc(/C=N\Nc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is KOXUHJRFJXSSJD-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-3-10-24-16-9-4-13(11-17(16)23-2)12-19-20-15-7-5-14(6-8-15)18(21)22/h1,4-9,11-12,20H,10H2,2H3,(H,21,22)/b19-12-.
What are the key properties of 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid?
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 7369465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).