3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol

C16H13ClO2 — CID 58626146

IUPAC3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol
SMILESCOc1ccc(C#CC(O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClO2/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-6,8,10-11,15,18H,1H3
InChIKeyMWMHUQCHJLMBOH-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.43
Rot. Bonds2

About 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol

3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol (PubChem CID 58626146) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol
PubChem CID58626146
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol
SMILESCOc1ccc(C#CC(O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClO2/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-6,8,10-11,15,18H,1H3
InChIKeyMWMHUQCHJLMBOH-UHFFFAOYSA-N
XLogP3.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
CID 82077988
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118
4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine
CID 162491628
2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
CID 60801453
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol
CID 101388609
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile
CID 82140224
(3-chloro-4-methoxyphenyl)-naphthalen-2-ylmethanol
CID 61099330
2-[(3-chloro-4-methoxyphenyl)methyl-methylamino]-1-phenylethanol
CID 20766059
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 132847052
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol (CID 58626146) is 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol is COc1ccc(C#CC(O)c2ccccc2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol?
The InChIKey is MWMHUQCHJLMBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-6,8,10-11,15,18H,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol?
3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol has a molecular weight of 272.73 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol is sourced from PubChem (CID 58626146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).