2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid

C24H24FNO2 — CID 44571285

IUPAC2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid
SMILESCc1ccc(CCCc2ccc(Nc3cc(F)ccc3C(=O)O)cc2)cc1C
InChIInChI=1S/C24H24FNO2/c1-16-6-7-19(14-17(16)2)5-3-4-18-8-11-21(12-9-18)26-23-15-20(25)10-13-22(23)24(27)28/h6-15,26H,3-5H2,1-2H3,(H,27,28)
InChIKeyWEJSOTFPCAMCSC-UHFFFAOYSA-N
MW377.46 g/mol
LogP6.06
Rot. Bonds7

About 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid

2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid (PubChem CID 44571285) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid
PubChem CID44571285
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Name2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid
SMILESCc1ccc(CCCc2ccc(Nc3cc(F)ccc3C(=O)O)cc2)cc1C
InChIInChI=1S/C24H24FNO2/c1-16-6-7-19(14-17(16)2)5-3-4-18-8-11-21(12-9-18)26-23-15-20(25)10-13-22(23)24(27)28/h6-15,26H,3-5H2,1-2H3,(H,27,28)
InChIKeyWEJSOTFPCAMCSC-UHFFFAOYSA-N
XLogP6.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid (CID 44571285) is 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid is Cc1ccc(CCCc2ccc(Nc3cc(F)ccc3C(=O)O)cc2)cc1C.
What is the InChIKey of 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid?
The InChIKey is WEJSOTFPCAMCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO2/c1-16-6-7-19(14-17(16)2)5-3-4-18-8-11-21(12-9-18)26-23-15-20(25)10-13-22(23)24(27)28/h6-15,26H,3-5H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid?
2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid has a molecular weight of 377.46 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid is sourced from PubChem (CID 44571285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).