(E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid

C27H19F3O6 — CID 118737805

IUPAC(E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C27H19F3O6/c1-34-20-11-12-21-22(14-17-4-2-16(3-5-17)6-13-24(31)32)25(26(33)35-23(21)15-20)18-7-9-19(10-8-18)36-27(28,29)30/h2-13,15H,14H2,1H3,(H,31,32)/b13-6+
InChIKeyDROWJRJEDYDBRS-AWNIVKPZSA-N
MW496.44 g/mol
LogP6.06
Rot. Bonds7

About (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 118737805) has the molecular formula C27H19F3O6 and a molecular weight of 496.44 g/mol. Its IUPAC name is (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID118737805
Molecular FormulaC27H19F3O6
Molecular Weight496.44 g/mol
Exact Mass496.11
IUPAC Name(E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1
InChIInChI=1S/C27H19F3O6/c1-34-20-11-12-21-22(14-17-4-2-16(3-5-17)6-13-24(31)32)25(26(33)35-23(21)15-20)18-7-9-19(10-8-18)36-27(28,29)30/h2-13,15H,14H2,1H3,(H,31,32)/b13-6+
InChIKeyDROWJRJEDYDBRS-AWNIVKPZSA-N
XLogP6.06
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[7-methoxy-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-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 118737805) is (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid is COc1ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1.
What is the InChIKey of (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is DROWJRJEDYDBRS-AWNIVKPZSA-N. The full InChI is InChI=1S/C27H19F3O6/c1-34-20-11-12-21-22(14-17-4-2-16(3-5-17)6-13-24(31)32)25(26(33)35-23(21)15-20)18-7-9-19(10-8-18)36-27(28,29)30/h2-13,15H,14H2,1H3,(H,31,32)/b13-6+.
What are the key properties of (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 496.44 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[7-methoxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-4-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118737805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).