2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid

C21H17F3O5 — CID 153356309

IUPAC2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C21H17F3O5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKeyNSSHMSRIOYOKOP-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.63
Rot. Bonds5

About 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid

2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid (PubChem CID 153356309) has the molecular formula C21H17F3O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid
PubChem CID153356309
Molecular FormulaC21H17F3O5
Molecular Weight406.36 g/mol
Exact Mass406.10
IUPAC Name2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C21H17F3O5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKeyNSSHMSRIOYOKOP-UHFFFAOYSA-N
XLogP4.63
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic 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 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid?
The IUPAC name of 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid (CID 153356309) is 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid?
The canonical SMILES for 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid?
The InChIKey is NSSHMSRIOYOKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24/h3-8H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid?
2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid has a molecular weight of 406.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid is sourced from PubChem (CID 153356309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).