ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate

C25H25FO2 — CID 134982723

IUPACethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate
SMILESCCOC(=O)c1c(C(C)C)cc(-c2ccccc2)c(C)c1-c1ccc(F)cc1
InChIInChI=1S/C25H25FO2/c1-5-28-25(27)24-21(16(2)3)15-22(18-9-7-6-8-10-18)17(4)23(24)19-11-13-20(26)14-12-19/h6-16H,5H2,1-4H3
InChIKeyBCYHIMSHWFXFJQ-UHFFFAOYSA-N
MW376.47 g/mol
LogP6.77
Rot. Bonds5

About ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate

ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate (PubChem CID 134982723) has the molecular formula C25H25FO2 and a molecular weight of 376.47 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate
PubChem CID134982723
Molecular FormulaC25H25FO2
Molecular Weight376.47 g/mol
Exact Mass376.18
IUPAC Nameethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate
SMILESCCOC(=O)c1c(C(C)C)cc(-c2ccccc2)c(C)c1-c1ccc(F)cc1
InChIInChI=1S/C25H25FO2/c1-5-28-25(27)24-21(16(2)3)15-22(18-9-7-6-8-10-18)17(4)23(24)19-11-13-20(26)14-12-19/h6-16H,5H2,1-4H3
InChIKeyBCYHIMSHWFXFJQ-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 13099
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
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Dibenzyl phthalate
CID 220773
1,4-Bis(benzoyloxymethyl)cyclohexane
CID 118244
Methyl 2-naphthoate
CID 137605
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Methyl 4-biphenylcarboxylate
CID 69757
2,4,6-Trimethylbenzoic acid methyl ester
CID 519982
Ethyl 2-naphthoate
CID 76363
Naphthalenecarboxylic acid, methyl ester
CID 120056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate (CID 134982723) is ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate is CCOC(=O)c1c(C(C)C)cc(-c2ccccc2)c(C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate?
The InChIKey is BCYHIMSHWFXFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO2/c1-5-28-25(27)24-21(16(2)3)15-22(18-9-7-6-8-10-18)17(4)23(24)19-11-13-20(26)14-12-19/h6-16H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate?
ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate has a molecular weight of 376.47 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-3-methyl-4-phenyl-6-propan-2-ylbenzoate is sourced from PubChem (CID 134982723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).