ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate

C20H22F2O2 — CID 134954934

IUPACethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate
SMILESCCOC(=O)c1cccc(C(F)(F)CCCCc2ccccc2)c1
InChIInChI=1S/C20H22F2O2/c1-2-24-19(23)17-12-8-13-18(15-17)20(21,22)14-7-6-11-16-9-4-3-5-10-16/h3-5,8-10,12-13,15H,2,6-7,11,14H2,1H3
InChIKeyBIVANKBHVYWTPJ-UHFFFAOYSA-N
MW332.39 g/mol
LogP5.37
Rot. Bonds8

About ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate

ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate (PubChem CID 134954934) has the molecular formula C20H22F2O2 and a molecular weight of 332.39 g/mol. Its IUPAC name is ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate
PubChem CID134954934
Molecular FormulaC20H22F2O2
Molecular Weight332.39 g/mol
Exact Mass332.16
IUPAC Nameethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate
SMILESCCOC(=O)c1cccc(C(F)(F)CCCCc2ccccc2)c1
InChIInChI=1S/C20H22F2O2/c1-2-24-19(23)17-12-8-13-18(15-17)20(21,22)14-7-6-11-16-9-4-3-5-10-16/h3-5,8-10,12-13,15H,2,6-7,11,14H2,1H3
InChIKeyBIVANKBHVYWTPJ-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate?
The IUPAC name of ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate (CID 134954934) is ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate.
What is the SMILES notation for ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate?
The canonical SMILES for ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate is CCOC(=O)c1cccc(C(F)(F)CCCCc2ccccc2)c1.
What is the InChIKey of ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate?
The InChIKey is BIVANKBHVYWTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O2/c1-2-24-19(23)17-12-8-13-18(15-17)20(21,22)14-7-6-11-16-9-4-3-5-10-16/h3-5,8-10,12-13,15H,2,6-7,11,14H2,1H3.
What are the key properties of ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate?
ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate has a molecular weight of 332.39 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-difluoro-5-phenylpentyl)benzoate is sourced from PubChem (CID 134954934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).