[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate

C27H19F2NO3 — CID 45268314

IUPAC[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H19F2NO3/c28-21-12-13-22(24(29)16-21)20-11-14-25(33-27(32)19-9-5-2-6-10-19)23(15-20)26(31)30-17-18-7-3-1-4-8-18/h1-16H,17H2,(H,30,31)
InChIKeyJZDXMQWIUAXJCY-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.78
Rot. Bonds6

About [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate

[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate (PubChem CID 45268314) has the molecular formula C27H19F2NO3 and a molecular weight of 443.45 g/mol. Its IUPAC name is [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
PubChem CID45268314
Molecular FormulaC27H19F2NO3
Molecular Weight443.45 g/mol
Exact Mass443.13
IUPAC Name[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H19F2NO3/c28-21-12-13-22(24(29)16-21)20-11-14-25(33-27(32)19-9-5-2-6-10-19)23(15-20)26(31)30-17-18-7-3-1-4-8-18/h1-16H,17H2,(H,30,31)
InChIKeyJZDXMQWIUAXJCY-UHFFFAOYSA-N
XLogP5.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66548160
[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
CID 45268306
[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66547484
[4-(2,4-difluorophenyl)-2-(morpholine-4-carbonyl)phenyl] benzoate
CID 45268223
[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate
CID 66547485
[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 66547823
methyl 4-[[[2-(4-fluorophenoxy)-5-pyridin-2-ylbenzoyl]amino]methyl]benzoate
CID 154628608
(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate
CID 58981575
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437
[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
CID 77461041

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate?
The IUPAC name of [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate (CID 45268314) is [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate.
What is the SMILES notation for [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate?
The canonical SMILES for [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate is O=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate?
The InChIKey is JZDXMQWIUAXJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2NO3/c28-21-12-13-22(24(29)16-21)20-11-14-25(33-27(32)19-9-5-2-6-10-19)23(15-20)26(31)30-17-18-7-3-1-4-8-18/h1-16H,17H2,(H,30,31).
What are the key properties of [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate?
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate has a molecular weight of 443.45 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate is sourced from PubChem (CID 45268314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).