3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide

C22H15ClN2O3 — CID 54447185

IUPAC3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(C#Cc2cccc(O)c2)cc1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C22H15ClN2O3/c23-20-13-18(10-11-21(20)27)22(28)25-24-14-17-8-5-15(6-9-17)4-7-16-2-1-3-19(26)12-16/h1-3,5-6,8-14,26-27H,(H,25,28)
InChIKeyWSIOWIMBDJJBCW-UHFFFAOYSA-N
MW390.83 g/mol
LogP3.91
Rot. Bonds3

About 3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide (PubChem CID 54447185) has the molecular formula C22H15ClN2O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide
PubChem CID54447185
Molecular FormulaC22H15ClN2O3
Molecular Weight390.83 g/mol
Exact Mass390.08
IUPAC Name3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(C#Cc2cccc(O)c2)cc1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C22H15ClN2O3/c23-20-13-18(10-11-21(20)27)22(28)25-24-14-17-8-5-15(6-9-17)4-7-16-2-1-3-19(26)12-16/h1-3,5-6,8-14,26-27H,(H,25,28)
InChIKeyWSIOWIMBDJJBCW-UHFFFAOYSA-N
XLogP3.91
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.91
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-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
3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092155
3-chloro-4-hydroxy-N-[[4-(3-phenoxyprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514576
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]pent-4-enoic acid
CID 72514634
3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide
CID 87419278
N-[(E)-benzylideneamino]-3-hydroxybenzamide
CID 6869110
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-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide (CID 54447185) is 3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide is O=C(NN=Cc1ccc(C#Cc2cccc(O)c2)cc1)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide?
The InChIKey is WSIOWIMBDJJBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3/c23-20-13-18(10-11-21(20)27)22(28)25-24-14-17-8-5-15(6-9-17)4-7-16-2-1-3-19(26)12-16/h1-3,5-6,8-14,26-27H,(H,25,28).
What are the key properties of 3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide has a molecular weight of 390.83 g/mol, XLogP of 3.91, 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-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 54447185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).