(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid

C25H20F3NO3 — CID 170766349

IUPAC(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C25H20F3NO3/c1-16-2-4-17(5-3-16)15-29-24(32)21-13-18(6-11-23(30)31)12-20(14-21)19-7-9-22(10-8-19)25(26,27)28/h2-14H,15H2,1H3,(H,29,32)(H,30,31)/b11-6+
InChIKeyWLVQCHYMOUACFK-IZZDOVSWSA-N
MW439.43 g/mol
LogP5.71
Rot. Bonds6

About (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 170766349) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID170766349
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Name(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C25H20F3NO3/c1-16-2-4-17(5-3-16)15-29-24(32)21-13-18(6-11-23(30)31)12-20(14-21)19-7-9-22(10-8-19)25(26,27)28/h2-14H,15H2,1H3,(H,29,32)(H,30,31)/b11-6+
InChIKeyWLVQCHYMOUACFK-IZZDOVSWSA-N
XLogP5.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (CID 170766349) is (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is WLVQCHYMOUACFK-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H20F3NO3/c1-16-2-4-17(5-3-16)15-29-24(32)21-13-18(6-11-23(30)31)12-20(14-21)19-7-9-22(10-8-19)25(26,27)28/h2-14H,15H2,1H3,(H,29,32)(H,30,31)/b11-6+.
What are the key properties of (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 439.43 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170766349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).