(3-methylphenyl) 2-phenylbutanoate

C17H18O2 — CID 91719286

IUPAC(3-methylphenyl) 2-phenylbutanoate
SMILESCCC(C(=O)Oc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C17H18O2/c1-3-16(14-9-5-4-6-10-14)17(18)19-15-11-7-8-13(2)12-15/h4-12,16H,3H2,1-2H3
InChIKeyGIRKRCYXBLTILP-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.09
Rot. Bonds4

About (3-methylphenyl) 2-phenylbutanoate

(3-methylphenyl) 2-phenylbutanoate (PubChem CID 91719286) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3-methylphenyl) 2-phenylbutanoate.

Molecular Properties

Compound Name(3-methylphenyl) 2-phenylbutanoate
PubChem CID91719286
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(3-methylphenyl) 2-phenylbutanoate
SMILESCCC(C(=O)Oc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C17H18O2/c1-3-16(14-9-5-4-6-10-14)17(18)19-15-11-7-8-13(2)12-15/h4-12,16H,3H2,1-2H3
InChIKeyGIRKRCYXBLTILP-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
ethyl 2-phenylbutanoate;sulfane
CID 174662373
aminomethyl 2-phenylbutanoate
CID 175260963
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
CID 3359862
amino 2-phenylbutanoate
CID 21430295
2-methylbutyl 2-phenylbutanoate
CID 129279414
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
2-(3-methylphenoxy)butanoic acid
CID 4778922
(3-methylphenyl) 3-aminopropanoate
CID 82111471
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-phenylbutanoate?
The IUPAC name of (3-methylphenyl) 2-phenylbutanoate (CID 91719286) is (3-methylphenyl) 2-phenylbutanoate.
What is the SMILES notation for (3-methylphenyl) 2-phenylbutanoate?
The canonical SMILES for (3-methylphenyl) 2-phenylbutanoate is CCC(C(=O)Oc1cccc(C)c1)c1ccccc1.
What is the InChIKey of (3-methylphenyl) 2-phenylbutanoate?
The InChIKey is GIRKRCYXBLTILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-16(14-9-5-4-6-10-14)17(18)19-15-11-7-8-13(2)12-15/h4-12,16H,3H2,1-2H3.
What are the key properties of (3-methylphenyl) 2-phenylbutanoate?
(3-methylphenyl) 2-phenylbutanoate has a molecular weight of 254.33 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-phenylbutanoate is sourced from PubChem (CID 91719286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).