9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C20H16ClFO3 — CID 3777908

IUPAC9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1cc(OCc2c(F)cccc2Cl)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C20H16ClFO3/c1-11-8-17(24-10-14-15(21)6-3-7-16(14)22)19-12-4-2-5-13(12)20(23)25-18(19)9-11/h3,6-9H,2,4-5,10H2,1H3
InChIKeyZDNLIINJTDNWBR-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.96
Rot. Bonds3

About 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 3777908) has the molecular formula C20H16ClFO3 and a molecular weight of 358.80 g/mol. Its IUPAC name is 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID3777908
Molecular FormulaC20H16ClFO3
Molecular Weight358.80 g/mol
Exact Mass358.08
IUPAC Name9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1cc(OCc2c(F)cccc2Cl)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C20H16ClFO3/c1-11-8-17(24-10-14-15(21)6-3-7-16(14)22)19-12-4-2-5-13(12)20(23)25-18(19)9-11/h3,6-9H,2,4-5,10H2,1H3
InChIKeyZDNLIINJTDNWBR-UHFFFAOYSA-N
XLogP4.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 3777908) is 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1cc(OCc2c(F)cccc2Cl)c2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is ZDNLIINJTDNWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFO3/c1-11-8-17(24-10-14-15(21)6-3-7-16(14)22)19-12-4-2-5-13(12)20(23)25-18(19)9-11/h3,6-9H,2,4-5,10H2,1H3.
What are the key properties of 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 358.80 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 3777908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).