N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide

C17H14ClNO2 — CID 81259426

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C17H14ClNO2/c1-12-5-2-3-7-15(12)17(21)19-16-9-8-14(18)11-13(16)6-4-10-20/h2-3,5,7-9,11,20H,10H2,1H3,(H,19,21)
InChIKeyRMLDVXFFINWISR-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.24
Rot. Bonds2

About N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide (PubChem CID 81259426) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
PubChem CID81259426
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C17H14ClNO2/c1-12-5-2-3-7-15(12)17(21)19-16-9-8-14(18)11-13(16)6-4-10-20/h2-3,5,7-9,11,20H,10H2,1H3,(H,19,21)
InChIKeyRMLDVXFFINWISR-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

N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60800316
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide
CID 81263641
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylfuran-3-carboxamide
CID 81263552
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 104780566
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-methylbenzamide
CID 60804519
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81252736
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(2-methylphenyl)benzamide
CID 60815663
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
CID 81262734
N-(2-chlorophenyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111785
N-(4-fluoro-3-methylphenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62812600
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide (CID 81259426) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide?
The InChIKey is RMLDVXFFINWISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-12-5-2-3-7-15(12)17(21)19-16-9-8-14(18)11-13(16)6-4-10-20/h2-3,5,7-9,11,20H,10H2,1H3,(H,19,21).
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide 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 N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 81259426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).