4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid

C19H18FNO2 — CID 67711004

IUPAC4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(CCCCCc2ccccc2)c1F
InChIInChI=1S/C19H18FNO2/c20-18-15(13-21)11-12-17(19(22)23)16(18)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,22,23)
InChIKeyGAGVVMFICUHSGM-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.35
Rot. Bonds7

About 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid

4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid (PubChem CID 67711004) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid.

Molecular Properties

Compound Name4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid
PubChem CID67711004
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(CCCCCc2ccccc2)c1F
InChIInChI=1S/C19H18FNO2/c20-18-15(13-21)11-12-17(19(22)23)16(18)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,22,23)
InChIKeyGAGVVMFICUHSGM-UHFFFAOYSA-N
XLogP4.35
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-2-(5-phenylpentyl)benzoic acid
CID 70385481
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904
2-cyano-4-hexylbenzoic acid
CID 19979097
4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid
CID 67659689
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
4-(8-phenyloctyl)benzonitrile
CID 21257462
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid?
The IUPAC name of 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid (CID 67711004) is 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid.
What is the SMILES notation for 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid?
The canonical SMILES for 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid is N#Cc1ccc(C(=O)O)c(CCCCCc2ccccc2)c1F.
What is the InChIKey of 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid?
The InChIKey is GAGVVMFICUHSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c20-18-15(13-21)11-12-17(19(22)23)16(18)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,22,23).
What are the key properties of 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid?
4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid is sourced from PubChem (CID 67711004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).