3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide

C17H14ClNO2 — CID 60804162

IUPAC3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2cccc(Cl)c2)ccc1C#CCO
InChIInChI=1S/C17H14ClNO2/c1-12-10-16(8-7-13(12)5-3-9-20)19-17(21)14-4-2-6-15(18)11-14/h2,4,6-8,10-11,20H,9H2,1H3,(H,19,21)
InChIKeySZKGOJNYANRVMF-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.24
Rot. Bonds2

About 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide

3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide (PubChem CID 60804162) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide
PubChem CID60804162
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2cccc(Cl)c2)ccc1C#CCO
InChIInChI=1S/C17H14ClNO2/c1-12-10-16(8-7-13(12)5-3-9-20)19-17(21)14-4-2-6-15(18)11-14/h2,4,6-8,10-11,20H,9H2,1H3,(H,19,21)
InChIKeySZKGOJNYANRVMF-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.24
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

4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide
CID 60805059
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-methylbenzamide
CID 60804519
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
3-chloro-N-(4-iodo-3-methylphenyl)benzamide
CID 1340030
3-chloro-N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804718
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]propanamide
CID 60803467
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]pyrazine-2-carboxamide
CID 62200861
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-3-propan-2-ylurea
CID 60803087
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311034

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide (CID 60804162) is 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide is Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1C#CCO.
What is the InChIKey of 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide?
The InChIKey is SZKGOJNYANRVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-12-10-16(8-7-13(12)5-3-9-20)19-17(21)14-4-2-6-15(18)11-14/h2,4,6-8,10-11,20H,9H2,1H3,(H,19,21).
What are the key properties of 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide?
3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide has a molecular weight of 299.76 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide is sourced from PubChem (CID 60804162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).