pentyl 4-(2-phenylbenzoyl)benzoate

C25H24O3 — CID 118469468

IUPACpentyl 4-(2-phenylbenzoyl)benzoate
SMILESCCCCCOC(=O)c1ccc(C(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H24O3/c1-2-3-9-18-28-25(27)21-16-14-20(15-17-21)24(26)23-13-8-7-12-22(23)19-10-5-4-6-11-19/h4-8,10-17H,2-3,9,18H2,1H3
InChIKeyRRQXQVRJQQBCLM-UHFFFAOYSA-N
MW372.46 g/mol
LogP5.93
Rot. Bonds8

About pentyl 4-(2-phenylbenzoyl)benzoate

pentyl 4-(2-phenylbenzoyl)benzoate (PubChem CID 118469468) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is pentyl 4-(2-phenylbenzoyl)benzoate.

Molecular Properties

Compound Namepentyl 4-(2-phenylbenzoyl)benzoate
PubChem CID118469468
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Namepentyl 4-(2-phenylbenzoyl)benzoate
SMILESCCCCCOC(=O)c1ccc(C(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H24O3/c1-2-3-9-18-28-25(27)21-16-14-20(15-17-21)24(26)23-13-8-7-12-22(23)19-10-5-4-6-11-19/h4-8,10-17H,2-3,9,18H2,1H3
InChIKeyRRQXQVRJQQBCLM-UHFFFAOYSA-N
XLogP5.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256
octyl 4-(2-chlorophenyl)benzoate
CID 13072337
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
1,1'-biphenyl;butyl benzoate
CID 67401065
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(2-phenylbenzoyl)benzoate?
The IUPAC name of pentyl 4-(2-phenylbenzoyl)benzoate (CID 118469468) is pentyl 4-(2-phenylbenzoyl)benzoate.
What is the SMILES notation for pentyl 4-(2-phenylbenzoyl)benzoate?
The canonical SMILES for pentyl 4-(2-phenylbenzoyl)benzoate is CCCCCOC(=O)c1ccc(C(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of pentyl 4-(2-phenylbenzoyl)benzoate?
The InChIKey is RRQXQVRJQQBCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O3/c1-2-3-9-18-28-25(27)21-16-14-20(15-17-21)24(26)23-13-8-7-12-22(23)19-10-5-4-6-11-19/h4-8,10-17H,2-3,9,18H2,1H3.
What are the key properties of pentyl 4-(2-phenylbenzoyl)benzoate?
pentyl 4-(2-phenylbenzoyl)benzoate has a molecular weight of 372.46 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(2-phenylbenzoyl)benzoate is sourced from PubChem (CID 118469468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).