5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one

C25H19F3O5 — CID 6540179

IUPAC5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c(OC)c1OC
InChIInChI=1S/C25H19F3O5/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-5-15(11-16)14-7-9-17(10-8-14)25(26,27)28/h4-13H,1-3H3
InChIKeyHVRQZGIWBITBEO-UHFFFAOYSA-N
MW456.42 g/mol
LogP6.17
Rot. Bonds5

About 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one

5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one (PubChem CID 6540179) has the molecular formula C25H19F3O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
PubChem CID6540179
Molecular FormulaC25H19F3O5
Molecular Weight456.42 g/mol
Exact Mass456.12
IUPAC Name5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c(OC)c1OC
InChIInChI=1S/C25H19F3O5/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-5-15(11-16)14-7-9-17(10-8-14)25(26,27)28/h4-13H,1-3H3
InChIKeyHVRQZGIWBITBEO-UHFFFAOYSA-N
XLogP6.17
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 45276907
4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one
CID 11317561
5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one
CID 132533507
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
CID 46085735
9,10-dimethoxy-6-[4-(trifluoromethyl)phenyl]naphtho[2,1-b][1]benzofuran
CID 155754001
6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
CID 2799160
7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
CID 4056109
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one
CID 102417976
4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-2-one
CID 45276754
5-methoxy-4-(2-methyl-1H-indol-5-yl)chromen-2-one
CID 88995863

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one?
The IUPAC name of 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one (CID 6540179) is 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one.
What is the SMILES notation for 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one?
The canonical SMILES for 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one is COc1cc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one?
The InChIKey is HVRQZGIWBITBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O5/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-5-15(11-16)14-7-9-17(10-8-14)25(26,27)28/h4-13H,1-3H3.
What are the key properties of 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one?
5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one has a molecular weight of 456.42 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one is sourced from PubChem (CID 6540179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).