2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid

C18H15ClO3 — CID 57304576

IUPAC2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid
SMILESCC#CC(OCc1ccccc1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO3/c1-2-12-18(17(20)21,15-8-10-16(19)11-9-15)22-13-14-6-4-3-5-7-14/h3-11H,13H2,1H3,(H,20,21)
InChIKeyPUKVYOIQKDKXDK-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.86
Rot. Bonds5

About 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid

2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid (PubChem CID 57304576) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid
PubChem CID57304576
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid
SMILESCC#CC(OCc1ccccc1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO3/c1-2-12-18(17(20)21,15-8-10-16(19)11-9-15)22-13-14-6-4-3-5-7-14/h3-11H,13H2,1H3,(H,20,21)
InChIKeyPUKVYOIQKDKXDK-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.86
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

dimethyl 2-(4-chlorophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391880
azane;2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-phenylbutanoic acid
CID 173433040
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid
CID 18940369
1-[2-[1-(4-chlorophenyl)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]ethanone
CID 143194278
2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-methylpropanoyl chloride
CID 154165073
2-bromo-3-methyl-3-phenylmethoxybutanoic acid
CID 129074020
methyl (2R)-2-(4-chlorophenyl)-2-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-phenylmethoxyacetate
CID 101445846

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid (CID 57304576) is 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid is CC#CC(OCc1ccccc1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid?
The InChIKey is PUKVYOIQKDKXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-2-12-18(17(20)21,15-8-10-16(19)11-9-15)22-13-14-6-4-3-5-7-14/h3-11H,13H2,1H3,(H,20,21).
What are the key properties of 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid?
2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid has a molecular weight of 314.77 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid is sourced from PubChem (CID 57304576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).