3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide

C18H15ClN2O3 — CID 59092022

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
SMILESCC(O)C#Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C18H15ClN2O3/c1-12(22)2-3-13-4-6-14(7-5-13)11-20-21-18(24)15-8-9-17(23)16(19)10-15/h4-12,22-23H,1H3,(H,21,24)/b20-11+
InChIKeyOEXCTWAJKANHIB-RGVLZGJSSA-N
MW342.78 g/mol
LogP2.54
Rot. Bonds3

About 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide (PubChem CID 59092022) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
PubChem CID59092022
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
SMILESCC(O)C#Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C18H15ClN2O3/c1-12(22)2-3-13-4-6-14(7-5-13)11-20-21-18(24)15-8-9-17(23)16(19)10-15/h4-12,22-23H,1H3,(H,21,24)/b20-11+
InChIKeyOEXCTWAJKANHIB-RGVLZGJSSA-N
XLogP2.54
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.54
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-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 72514511
3-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 59092542
3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092719
3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide
CID 54447185
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
3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide
CID 137173876
5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid
CID 59092103
3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092155
3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide
CID 87419278
3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide (CID 59092022) is 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide is CC(O)C#Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide?
The InChIKey is OEXCTWAJKANHIB-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-12(22)2-3-13-4-6-14(7-5-13)11-20-21-18(24)15-8-9-17(23)16(19)10-15/h4-12,22-23H,1H3,(H,21,24)/b20-11+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide has a molecular weight of 342.78 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 59092022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).