(3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one

C22H25FO2 — CID 143527517

IUPAC(3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one
SMILESC[C@@H](C(=O)C[C@H]1CCCOCC1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H25FO2/c1-16(22(24)14-17-6-5-12-25-13-11-17)19-9-10-20(21(23)15-19)18-7-3-2-4-8-18/h2-4,7-10,15-17H,5-6,11-14H2,1H3/t16-,17+/m1/s1
InChIKeyQBJPUSQJMKSPKA-SJORKVTESA-N
MW340.44 g/mol
LogP5.37
Rot. Bonds5

About (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one

(3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one (PubChem CID 143527517) has the molecular formula C22H25FO2 and a molecular weight of 340.44 g/mol. Its IUPAC name is (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one.

Molecular Properties

Compound Name(3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one
PubChem CID143527517
Molecular FormulaC22H25FO2
Molecular Weight340.44 g/mol
Exact Mass340.18
IUPAC Name(3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one
SMILESC[C@@H](C(=O)C[C@H]1CCCOCC1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H25FO2/c1-16(22(24)14-17-6-5-12-25-13-11-17)19-9-10-20(21(23)15-19)18-7-3-2-4-8-18/h2-4,7-10,15-17H,5-6,11-14H2,1H3/t16-,17+/m1/s1
InChIKeyQBJPUSQJMKSPKA-SJORKVTESA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one?
The IUPAC name of (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one (CID 143527517) is (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one.
What is the SMILES notation for (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one?
The canonical SMILES for (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one is C[C@@H](C(=O)C[C@H]1CCCOCC1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one?
The InChIKey is QBJPUSQJMKSPKA-SJORKVTESA-N. The full InChI is InChI=1S/C22H25FO2/c1-16(22(24)14-17-6-5-12-25-13-11-17)19-9-10-20(21(23)15-19)18-7-3-2-4-8-18/h2-4,7-10,15-17H,5-6,11-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one?
(3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one has a molecular weight of 340.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluoro-4-phenylphenyl)-1-[(4S)-oxepan-4-yl]butan-2-one is sourced from PubChem (CID 143527517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).