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

C21H25FO2 — CID 171478067

IUPAChexyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCCCCCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H25FO2/c1-3-4-5-9-14-24-21(23)16(2)18-12-13-19(20(22)15-18)17-10-7-6-8-11-17/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3
InChIKeySOVZGQACPMFKLZ-UHFFFAOYSA-N
MW328.43 g/mol
LogP5.72
Rot. Bonds8

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

hexyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 171478067) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is hexyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Namehexyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID171478067
Molecular FormulaC21H25FO2
Molecular Weight328.43 g/mol
Exact Mass328.18
IUPAC Namehexyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCCCCCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H25FO2/c1-3-4-5-9-14-24-21(23)16(2)18-12-13-19(20(22)15-18)17-10-7-6-8-11-17/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3
InChIKeySOVZGQACPMFKLZ-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.72
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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Related Compounds

3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate
CID 139790255
[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate
CID 95242609
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 174803768
pentyl (2S)-2-phenylpropanoate
CID 70845237
2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate
CID 54280303
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 87119000

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of hexyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 171478067) is hexyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for hexyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for hexyl 2-(3-fluoro-4-phenylphenyl)propanoate is CCCCCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of hexyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is SOVZGQACPMFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2/c1-3-4-5-9-14-24-21(23)16(2)18-12-13-19(20(22)15-18)17-10-7-6-8-11-17/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3.
What are the key properties of hexyl 2-(3-fluoro-4-phenylphenyl)propanoate?
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 328.43 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 171478067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).