methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate

C24H24FNO2 — CID 68957993

IUPACmethyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
SMILESCOC(=O)c1ccc(CCCCc2ccccc2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C24H24FNO2/c1-28-24(27)22-16-11-19(10-6-5-9-18-7-3-2-4-8-18)17-23(22)26-21-14-12-20(25)13-15-21/h2-4,7-8,11-17,26H,5-6,9-10H2,1H3
InChIKeyHTXMPDRQLPVNDD-UHFFFAOYSA-N
MW377.46 g/mol
LogP5.92
Rot. Bonds8

About methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate

methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate (PubChem CID 68957993) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
PubChem CID68957993
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Namemethyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
SMILESCOC(=O)c1ccc(CCCCc2ccccc2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C24H24FNO2/c1-28-24(27)22-16-11-19(10-6-5-9-18-7-3-2-4-8-18)17-23(22)26-21-14-12-20(25)13-15-21/h2-4,7-8,11-17,26H,5-6,9-10H2,1H3
InChIKeyHTXMPDRQLPVNDD-UHFFFAOYSA-N
XLogP5.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
methyl 2-(4-fluoroanilino)-4-(4-methylphenyl)benzoate;propane
CID 143291749
methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
CID 110356101
2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid
CID 44571285
tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate
CID 91382221
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
CID 139801198
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 2-[4-[(2-phenylacetyl)amino]anilino]benzoate
CID 112988435
4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
CID 68960030
dimethyl 3,4-bis(4-fluoroanilino)benzene-1,2-dicarboxylate
CID 22076407

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate?
The IUPAC name of methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate (CID 68957993) is methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate.
What is the SMILES notation for methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate?
The canonical SMILES for methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate is COC(=O)c1ccc(CCCCc2ccccc2)cc1Nc1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate?
The InChIKey is HTXMPDRQLPVNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO2/c1-28-24(27)22-16-11-19(10-6-5-9-18-7-3-2-4-8-18)17-23(22)26-21-14-12-20(25)13-15-21/h2-4,7-8,11-17,26H,5-6,9-10H2,1H3.
What are the key properties of methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate?
methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate has a molecular weight of 377.46 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate is sourced from PubChem (CID 68957993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).