(E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid

C26H17F3O5 — CID 118737802

IUPAC(E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C26H17F3O5/c27-26(28,29)34-19-12-10-18(11-13-19)24-21(20-3-1-2-4-22(20)33-25(24)32)15-17-7-5-16(6-8-17)9-14-23(30)31/h1-14H,15H2,(H,30,31)/b14-9+
InChIKeyCPPVQJPXBMAERF-NTEUORMPSA-N
MW466.41 g/mol
LogP6.05
Rot. Bonds6

About (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 118737802) has the molecular formula C26H17F3O5 and a molecular weight of 466.41 g/mol. Its IUPAC name is (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID118737802
Molecular FormulaC26H17F3O5
Molecular Weight466.41 g/mol
Exact Mass466.10
IUPAC Name(E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C26H17F3O5/c27-26(28,29)34-19-12-10-18(11-13-19)24-21(20-3-1-2-4-22(20)33-25(24)32)15-17-7-5-16(6-8-17)9-14-23(30)31/h1-14H,15H2,(H,30,31)/b14-9+
InChIKeyCPPVQJPXBMAERF-NTEUORMPSA-N
XLogP6.05
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic 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 (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 118737802) is (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3ccccc23)cc1.
What is the InChIKey of (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is CPPVQJPXBMAERF-NTEUORMPSA-N. The full InChI is InChI=1S/C26H17F3O5/c27-26(28,29)34-19-12-10-18(11-13-19)24-21(20-3-1-2-4-22(20)33-25(24)32)15-17-7-5-16(6-8-17)9-14-23(30)31/h1-14H,15H2,(H,30,31)/b14-9+.
What are the key properties of (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 466.41 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118737802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).