3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid

C22H22O4 — CID 11588332

IUPAC3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid
SMILESCCC(CC(=O)O)C(=O)c1ccc(C#CCOCc2ccccc2)cc1
InChIInChI=1S/C22H22O4/c1-2-19(15-21(23)24)22(25)20-12-10-17(11-13-20)9-6-14-26-16-18-7-4-3-5-8-18/h3-5,7-8,10-13,19H,2,14-16H2,1H3,(H,23,24)
InChIKeyIIMXFTNJRIHVRA-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.94
Rot. Bonds8

About 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid

3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid (PubChem CID 11588332) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid
PubChem CID11588332
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid
SMILESCCC(CC(=O)O)C(=O)c1ccc(C#CCOCc2ccccc2)cc1
InChIInChI=1S/C22H22O4/c1-2-19(15-21(23)24)22(25)20-12-10-17(11-13-20)9-6-14-26-16-18-7-4-3-5-8-18/h3-5,7-8,10-13,19H,2,14-16H2,1H3,(H,23,24)
InChIKeyIIMXFTNJRIHVRA-UHFFFAOYSA-N
XLogP3.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid?
The IUPAC name of 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid (CID 11588332) is 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid.
What is the SMILES notation for 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid?
The canonical SMILES for 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid is CCC(CC(=O)O)C(=O)c1ccc(C#CCOCc2ccccc2)cc1.
What is the InChIKey of 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid?
The InChIKey is IIMXFTNJRIHVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-2-19(15-21(23)24)22(25)20-12-10-17(11-13-20)9-6-14-26-16-18-7-4-3-5-8-18/h3-5,7-8,10-13,19H,2,14-16H2,1H3,(H,23,24).
What are the key properties of 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid?
3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid has a molecular weight of 350.41 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pentanoic acid is sourced from PubChem (CID 11588332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).