ethyl 2,5-dimethyl-3,4-diphenylbenzoate

C23H22O2 — CID 102473305

IUPACethyl 2,5-dimethyl-3,4-diphenylbenzoate
SMILESCCOC(=O)c1cc(C)c(-c2ccccc2)c(-c2ccccc2)c1C
InChIInChI=1S/C23H22O2/c1-4-25-23(24)20-15-16(2)21(18-11-7-5-8-12-18)22(17(20)3)19-13-9-6-10-14-19/h5-15H,4H2,1-3H3
InChIKeyVITREGAIIGJICK-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.81
Rot. Bonds4

About ethyl 2,5-dimethyl-3,4-diphenylbenzoate

ethyl 2,5-dimethyl-3,4-diphenylbenzoate (PubChem CID 102473305) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-3,4-diphenylbenzoate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-3,4-diphenylbenzoate
PubChem CID102473305
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Nameethyl 2,5-dimethyl-3,4-diphenylbenzoate
SMILESCCOC(=O)c1cc(C)c(-c2ccccc2)c(-c2ccccc2)c1C
InChIInChI=1S/C23H22O2/c1-4-25-23(24)20-15-16(2)21(18-11-7-5-8-12-18)22(17(20)3)19-13-9-6-10-14-19/h5-15H,4H2,1-3H3
InChIKeyVITREGAIIGJICK-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl 2-acetyl-3-methyl-5-phenylbenzoate
CID 122378323
ethyl 1-amino-4-methyl-3-phenylpyrrole-2-carboxylate
CID 121004582
ethyl 5-methyl-6-phenyl-2-propan-2-ylpyridine-3-carboxylate
CID 116533372
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-fluoro-3-methyl-9-phenylacridine-1-carboxylate
CID 175227230
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate
CID 90423909
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-3,4-diphenylbenzoate?
The IUPAC name of ethyl 2,5-dimethyl-3,4-diphenylbenzoate (CID 102473305) is ethyl 2,5-dimethyl-3,4-diphenylbenzoate.
What is the SMILES notation for ethyl 2,5-dimethyl-3,4-diphenylbenzoate?
The canonical SMILES for ethyl 2,5-dimethyl-3,4-diphenylbenzoate is CCOC(=O)c1cc(C)c(-c2ccccc2)c(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-3,4-diphenylbenzoate?
The InChIKey is VITREGAIIGJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2/c1-4-25-23(24)20-15-16(2)21(18-11-7-5-8-12-18)22(17(20)3)19-13-9-6-10-14-19/h5-15H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-3,4-diphenylbenzoate?
ethyl 2,5-dimethyl-3,4-diphenylbenzoate has a molecular weight of 330.43 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-3,4-diphenylbenzoate is sourced from PubChem (CID 102473305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).