(2,5-dimethylphenyl) 4-phenylbenzoate

C21H18O2 — CID 1234511

IUPAC(2,5-dimethylphenyl) 4-phenylbenzoate
SMILESCc1ccc(C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H18O2/c1-15-8-9-16(2)20(14-15)23-21(22)19-12-10-18(11-13-19)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyNXUWODNCPYIXAH-UHFFFAOYSA-N
MW302.37 g/mol
LogP5.19
Rot. Bonds3

About (2,5-dimethylphenyl) 4-phenylbenzoate

(2,5-dimethylphenyl) 4-phenylbenzoate (PubChem CID 1234511) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 4-phenylbenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 4-phenylbenzoate
PubChem CID1234511
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name(2,5-dimethylphenyl) 4-phenylbenzoate
SMILESCc1ccc(C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H18O2/c1-15-8-9-16(2)20(14-15)23-21(22)19-12-10-18(11-13-19)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyNXUWODNCPYIXAH-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.19
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

(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate
CID 78809316
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[5-(diethylamino)-2-methylphenyl] benzoate
CID 129225541
(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate
CID 58178607
(2-carbamoylphenyl) 4-phenylbenzoate
CID 139568532
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 4-phenylbenzoate?
The IUPAC name of (2,5-dimethylphenyl) 4-phenylbenzoate (CID 1234511) is (2,5-dimethylphenyl) 4-phenylbenzoate.
What is the SMILES notation for (2,5-dimethylphenyl) 4-phenylbenzoate?
The canonical SMILES for (2,5-dimethylphenyl) 4-phenylbenzoate is Cc1ccc(C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 4-phenylbenzoate?
The InChIKey is NXUWODNCPYIXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-15-8-9-16(2)20(14-15)23-21(22)19-12-10-18(11-13-19)17-6-4-3-5-7-17/h3-14H,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 4-phenylbenzoate?
(2,5-dimethylphenyl) 4-phenylbenzoate has a molecular weight of 302.37 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 4-phenylbenzoate is sourced from PubChem (CID 1234511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).