2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate

C21H21FNO2- — CID 46864037

IUPAC2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)[O-])c(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C21H22FNO2/c1-2-3-4-5-6-7-15-8-11-18(21(24)25)19(12-15)16-9-10-17(14-23)20(22)13-16/h8-13H,2-7H2,1H3,(H,24,25)/p-1
InChIKeyILYFEDWPABHYKE-UHFFFAOYSA-M
MW338.40 g/mol
LogP4.24
Rot. Bonds8

About 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate

2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate (PubChem CID 46864037) has the molecular formula C21H21FNO2- and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate
PubChem CID46864037
Molecular FormulaC21H21FNO2-
Molecular Weight338.40 g/mol
Exact Mass338.16
IUPAC Name2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)[O-])c(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C21H22FNO2/c1-2-3-4-5-6-7-15-8-11-18(21(24)25)19(12-15)16-9-10-17(14-23)20(22)13-16/h8-13H,2-7H2,1H3,(H,24,25)/p-1
InChIKeyILYFEDWPABHYKE-UHFFFAOYSA-M
XLogP4.24
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate
CID 170842788
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
2-cyano-4-hexylbenzoic acid
CID 19979097
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate (CID 46864037) is 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate is CCCCCCCc1ccc(C(=O)[O-])c(-c2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate?
The InChIKey is ILYFEDWPABHYKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22FNO2/c1-2-3-4-5-6-7-15-8-11-18(21(24)25)19(12-15)16-9-10-17(14-23)20(22)13-16/h8-13H,2-7H2,1H3,(H,24,25)/p-1.
What are the key properties of 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate?
2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate has a molecular weight of 338.40 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate is sourced from PubChem (CID 46864037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).