(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate

C23H22O2 — CID 19181435

IUPAC(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
SMILESCc1ccc(OC(=O)c2ccccc2CCc2ccccc2)cc1C
InChIInChI=1S/C23H22O2/c1-17-12-15-21(16-18(17)2)25-23(24)22-11-7-6-10-20(22)14-13-19-8-4-3-5-9-19/h3-12,15-16H,13-14H2,1-2H3
InChIKeyBJZUXMMDGCOTMZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.31
Rot. Bonds5

About (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate

(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate (PubChem CID 19181435) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
PubChem CID19181435
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
SMILESCc1ccc(OC(=O)c2ccccc2CCc2ccccc2)cc1C
InChIInChI=1S/C23H22O2/c1-17-12-15-21(16-18(17)2)25-23(24)22-11-7-6-10-20(22)14-13-19-8-4-3-5-9-19/h3-12,15-16H,13-14H2,1-2H3
InChIKeyBJZUXMMDGCOTMZ-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.31
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

(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
methyl 2-(2-phenylethyl)benzoate
CID 59701000
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-(2-phenylethyl)benzoate
CID 19205343
phenyl 2-butylbenzoate
CID 22439993
(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate
CID 23965174
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2-phenylethyl)benzoate
CID 19181459
(4-pentylphenyl) 2-propylbenzoate
CID 135341256
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
2-(dimethylamino)ethyl 2-(2-phenylethyl)benzoate
CID 26543
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-phenylethyl)benzoate
CID 2118279
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
N-(2,5-dimethylphenyl)-2-(2-phenylethyl)benzamide
CID 19167579

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate?
The IUPAC name of (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate (CID 19181435) is (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate is Cc1ccc(OC(=O)c2ccccc2CCc2ccccc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate?
The InChIKey is BJZUXMMDGCOTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2/c1-17-12-15-21(16-18(17)2)25-23(24)22-11-7-6-10-20(22)14-13-19-8-4-3-5-9-19/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate?
(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate has a molecular weight of 330.43 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate is sourced from PubChem (CID 19181435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).