4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate

C19H20BrFO2 — CID 52936826

IUPAC4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCCCCBr)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H20BrFO2/c1-14(19(22)23-12-6-5-11-20)16-9-10-17(18(21)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChIKeyXCVIPTNMORJPCP-UHFFFAOYSA-N
MW379.27 g/mol
LogP5.31
Rot. Bonds7

About 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate

4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 52936826) has the molecular formula C19H20BrFO2 and a molecular weight of 379.27 g/mol. Its IUPAC name is 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID52936826
Molecular FormulaC19H20BrFO2
Molecular Weight379.27 g/mol
Exact Mass378.06
IUPAC Name4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCCCCBr)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H20BrFO2/c1-14(19(22)23-12-6-5-11-20)16-9-10-17(18(21)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChIKeyXCVIPTNMORJPCP-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 52936826) is 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OCCCCBr)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is XCVIPTNMORJPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFO2/c1-14(19(22)23-12-6-5-11-20)16-9-10-17(18(21)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3.
What are the key properties of 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate?
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 379.27 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 52936826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).