phenyl 2,3-dimethyl-4-phenylbenzoate

C21H18O2 — CID 118554965

IUPACphenyl 2,3-dimethyl-4-phenylbenzoate
SMILESCc1c(C(=O)Oc2ccccc2)ccc(-c2ccccc2)c1C
InChIInChI=1S/C21H18O2/c1-15-16(2)20(21(22)23-18-11-7-4-8-12-18)14-13-19(15)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyFCLJTQBUKWIDSK-UHFFFAOYSA-N
MW302.37 g/mol
LogP5.19
Rot. Bonds3

About phenyl 2,3-dimethyl-4-phenylbenzoate

phenyl 2,3-dimethyl-4-phenylbenzoate (PubChem CID 118554965) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is phenyl 2,3-dimethyl-4-phenylbenzoate.

Molecular Properties

Compound Namephenyl 2,3-dimethyl-4-phenylbenzoate
PubChem CID118554965
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Namephenyl 2,3-dimethyl-4-phenylbenzoate
SMILESCc1c(C(=O)Oc2ccccc2)ccc(-c2ccccc2)c1C
InChIInChI=1S/C21H18O2/c1-15-16(2)20(21(22)23-18-11-7-4-8-12-18)14-13-19(15)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyFCLJTQBUKWIDSK-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

diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid
CID 159584086
(4-phenoxyphenyl) 2,3-dimethylbenzoate
CID 7961917
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-acetylbenzoate
CID 102060857
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
benzamide;phenyl 4-ethyl-2-phenylbenzoate
CID 175059284
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808

Frequently Asked Questions

What is the IUPAC name of phenyl 2,3-dimethyl-4-phenylbenzoate?
The IUPAC name of phenyl 2,3-dimethyl-4-phenylbenzoate (CID 118554965) is phenyl 2,3-dimethyl-4-phenylbenzoate.
What is the SMILES notation for phenyl 2,3-dimethyl-4-phenylbenzoate?
The canonical SMILES for phenyl 2,3-dimethyl-4-phenylbenzoate is Cc1c(C(=O)Oc2ccccc2)ccc(-c2ccccc2)c1C.
What is the InChIKey of phenyl 2,3-dimethyl-4-phenylbenzoate?
The InChIKey is FCLJTQBUKWIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-15-16(2)20(21(22)23-18-11-7-4-8-12-18)14-13-19(15)17-9-5-3-6-10-17/h3-14H,1-2H3.
What are the key properties of phenyl 2,3-dimethyl-4-phenylbenzoate?
phenyl 2,3-dimethyl-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 phenyl 2,3-dimethyl-4-phenylbenzoate is sourced from PubChem (CID 118554965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).