(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid

C31H23F3N2O3 — CID 69237268

IUPAC(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(Cn2c(-c3ccc(-c4ccc(/C=C/C(=O)O)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C31H23F3N2O3/c1-19-3-7-25(20(2)15-19)18-36-28(16-27(31(32,33)34)26(17-35)30(36)39)24-12-10-23(11-13-24)22-8-4-21(5-9-22)6-14-29(37)38/h3-16H,18H2,1-2H3,(H,37,38)/b14-6+
InChIKeyZOSPJPFITHRJPB-MKMNVTDBSA-N
MW528.53 g/mol
LogP6.84
Rot. Bonds6

About (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 69237268) has the molecular formula C31H23F3N2O3 and a molecular weight of 528.53 g/mol. Its IUPAC name is (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid
PubChem CID69237268
Molecular FormulaC31H23F3N2O3
Molecular Weight528.53 g/mol
Exact Mass528.17
IUPAC Name(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(Cn2c(-c3ccc(-c4ccc(/C=C/C(=O)O)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C31H23F3N2O3/c1-19-3-7-25(20(2)15-19)18-36-28(16-27(31(32,33)34)26(17-35)30(36)39)24-12-10-23(11-13-24)22-8-4-21(5-9-22)6-14-29(37)38/h3-16H,18H2,1-2H3,(H,37,38)/b14-6+
InChIKeyZOSPJPFITHRJPB-MKMNVTDBSA-N
XLogP6.84
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid (CID 69237268) is (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid is Cc1ccc(Cn2c(-c3ccc(-c4ccc(/C=C/C(=O)O)cc4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is ZOSPJPFITHRJPB-MKMNVTDBSA-N. The full InChI is InChI=1S/C31H23F3N2O3/c1-19-3-7-25(20(2)15-19)18-36-28(16-27(31(32,33)34)26(17-35)30(36)39)24-12-10-23(11-13-24)22-8-4-21(5-9-22)6-14-29(37)38/h3-16H,18H2,1-2H3,(H,37,38)/b14-6+.
What are the key properties of (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 528.53 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69237268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).