2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

C20H16ClFO5 — CID 1293158

IUPAC2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3c(F)cccc3Cl)ccc12
InChIInChI=1S/C20H16ClFO5/c1-10-12-6-7-17(26-9-14-15(21)4-3-5-16(14)22)11(2)19(12)27-20(25)13(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)
InChIKeyDOEHAAIJLJGLCH-UHFFFAOYSA-N
MW390.79 g/mol
LogP4.41
Rot. Bonds5

About 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (PubChem CID 1293158) has the molecular formula C20H16ClFO5 and a molecular weight of 390.79 g/mol. Its IUPAC name is 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
PubChem CID1293158
Molecular FormulaC20H16ClFO5
Molecular Weight390.79 g/mol
Exact Mass390.07
IUPAC Name2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3c(F)cccc3Cl)ccc12
InChIInChI=1S/C20H16ClFO5/c1-10-12-6-7-17(26-9-14-15(21)4-3-5-16(14)22)11(2)19(12)27-20(25)13(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)
InChIKeyDOEHAAIJLJGLCH-UHFFFAOYSA-N
XLogP4.41
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-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-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (CID 1293158) is 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3c(F)cccc3Cl)ccc12.
What is the InChIKey of 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is DOEHAAIJLJGLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFO5/c1-10-12-6-7-17(26-9-14-15(21)4-3-5-16(14)22)11(2)19(12)27-20(25)13(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 390.79 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-chloro-6-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 1293158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).