(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid

C20H18F3NO3 — CID 127040585

IUPAC(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H18F3NO3/c1-2-14(19(26)27)11-13-7-9-15(10-8-13)18(25)24-12-16-5-3-4-6-17(16)20(21,22)23/h3-11H,2,12H2,1H3,(H,24,25)(H,26,27)/b14-11+
InChIKeyBLLYPTCHZWPSSC-SDNWHVSQSA-N
MW377.36 g/mol
LogP4.51
Rot. Bonds6

About (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid

(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid (PubChem CID 127040585) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
PubChem CID127040585
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H18F3NO3/c1-2-14(19(26)27)11-13-7-9-15(10-8-13)18(25)24-12-16-5-3-4-6-17(16)20(21,22)23/h3-11H,2,12H2,1H3,(H,24,25)(H,26,27)/b14-11+
InChIKeyBLLYPTCHZWPSSC-SDNWHVSQSA-N
XLogP4.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid (CID 127040585) is (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid is CC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid?
The InChIKey is BLLYPTCHZWPSSC-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-2-14(19(26)27)11-13-7-9-15(10-8-13)18(25)24-12-16-5-3-4-6-17(16)20(21,22)23/h3-11H,2,12H2,1H3,(H,24,25)(H,26,27)/b14-11+.
What are the key properties of (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid?
(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid has a molecular weight of 377.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 127040585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).