3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid

C17H11ClN2O4 — CID 72514511

IUPAC3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C17H11ClN2O4/c18-14-9-13(6-7-15(14)21)17(24)20-19-10-12-3-1-11(2-4-12)5-8-16(22)23/h1-4,6-7,9-10,21H,(H,20,24)(H,22,23)
InChIKeyJZMOXHUTNPLMCV-UHFFFAOYSA-N
MW342.74 g/mol
LogP2.25
Rot. Bonds3

About 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid

3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid (PubChem CID 72514511) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
PubChem CID72514511
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C17H11ClN2O4/c18-14-9-13(6-7-15(14)21)17(24)20-19-10-12-3-1-11(2-4-12)5-8-16(22)23/h1-4,6-7,9-10,21H,(H,20,24)(H,22,23)
InChIKeyJZMOXHUTNPLMCV-UHFFFAOYSA-N
XLogP2.25
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 52.25
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 59092542
3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide
CID 54447185
3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
CID 59092022
3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092719
3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide
CID 59092300
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]pent-4-enoic acid
CID 72514634
3-chloro-4-hydroxy-N-[[4-(3-phenoxyprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514576
3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092155
5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 59092721
5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 72514646
3-chloro-4-hydroxy-N-[(E)-[3-[(E)-3-phenylprop-1-enyl]phenyl]methylideneamino]benzamide
CID 59092689
3-chloro-4-hydroxy-N-[[3-(3-phenylprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514621

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid (CID 72514511) is 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid is O=C(O)C#Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid?
The InChIKey is JZMOXHUTNPLMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c18-14-9-13(6-7-15(14)21)17(24)20-19-10-12-3-1-11(2-4-12)5-8-16(22)23/h1-4,6-7,9-10,21H,(H,20,24)(H,22,23).
What are the key properties of 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid?
3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid has a molecular weight of 342.74 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 72514511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).