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

C17H14ClNO2 — CID 60804759

IUPAC3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#CCCO)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO2/c18-15-8-4-7-14(12-15)17(21)19-16-9-3-6-13(11-16)5-1-2-10-20/h3-4,6-9,11-12,20H,2,10H2,(H,19,21)
InChIKeyHWUSUKXPEGNKMS-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.33
Rot. Bonds3

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

3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide (PubChem CID 60804759) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
PubChem CID60804759
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#CCCO)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO2/c18-15-8-4-7-14(12-15)17(21)19-16-9-3-6-13(11-16)5-1-2-10-20/h3-4,6-9,11-12,20H,2,10H2,(H,19,21)
InChIKeyHWUSUKXPEGNKMS-UHFFFAOYSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803971
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoate
CID 3383614
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60817007
3,5-difluoro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803799
N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide (CID 60804759) is 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide is O=C(Nc1cccc(C#CCCO)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide?
The InChIKey is HWUSUKXPEGNKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-15-8-4-7-14(12-15)17(21)19-16-9-3-6-13(11-16)5-1-2-10-20/h3-4,6-9,11-12,20H,2,10H2,(H,19,21).
What are the key properties of 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide?
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide has a molecular weight of 299.76 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide is sourced from PubChem (CID 60804759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).