[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate

C28H17F4NO3 — CID 77461041

IUPAC[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H17F4NO3/c29-19-8-10-21(23(31)15-19)18-7-12-26(36-27(34)13-6-17-4-2-1-3-5-17)22(14-18)28(35)33-25-11-9-20(30)16-24(25)32/h1-16H,(H,33,35)/b13-6+
InChIKeyGZWLKNLQUGDNCG-AWNIVKPZSA-N
MW491.44 g/mol
LogP6.78
Rot. Bonds6

About [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate

[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 77461041) has the molecular formula C28H17F4NO3 and a molecular weight of 491.44 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID77461041
Molecular FormulaC28H17F4NO3
Molecular Weight491.44 g/mol
Exact Mass491.11
IUPAC Name[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H17F4NO3/c29-19-8-10-21(23(31)15-19)18-7-12-26(36-27(34)13-6-17-4-2-1-3-5-17)22(14-18)28(35)33-25-11-9-20(30)16-24(25)32/h1-16H,(H,33,35)/b13-6+
InChIKeyGZWLKNLQUGDNCG-AWNIVKPZSA-N
XLogP6.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 67343940
[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate
CID 66547485
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66547484
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
N-(2,4-difluorophenyl)-2-(methylamino)benzamide
CID 23937514
[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
CID 45268306
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate (CID 77461041) is [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is GZWLKNLQUGDNCG-AWNIVKPZSA-N. The full InChI is InChI=1S/C28H17F4NO3/c29-19-8-10-21(23(31)15-19)18-7-12-26(36-27(34)13-6-17-4-2-1-3-5-17)22(14-18)28(35)33-25-11-9-20(30)16-24(25)32/h1-16H,(H,33,35)/b13-6+.
What are the key properties of [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate?
[4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 491.44 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)-2-[(2,4-difluorophenyl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 77461041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).