1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C21H19FO3 — CID 680489

IUPAC1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1cc(OCc2ccccc2F)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C21H19FO3/c1-13-10-18(24-12-14-6-2-5-9-17(14)22)20-15-7-3-4-8-16(15)21(23)25-19(20)11-13/h2,5-6,9-11H,3-4,7-8,12H2,1H3
InChIKeyDWTJDVDYEDLDTB-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.70
Rot. Bonds3

About 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 680489) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID680489
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1cc(OCc2ccccc2F)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C21H19FO3/c1-13-10-18(24-12-14-6-2-5-9-17(14)22)20-15-7-3-4-8-16(15)21(23)25-19(20)11-13/h2,5-6,9-11H,3-4,7-8,12H2,1H3
InChIKeyDWTJDVDYEDLDTB-UHFFFAOYSA-N
XLogP4.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one 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 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 680489) is 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1cc(OCc2ccccc2F)c2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is DWTJDVDYEDLDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO3/c1-13-10-18(24-12-14-6-2-5-9-17(14)22)20-15-7-3-4-8-16(15)21(23)25-19(20)11-13/h2,5-6,9-11H,3-4,7-8,12H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 338.38 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 680489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).