7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one

C19H16ClFO3 — CID 854918

IUPAC7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3c(F)cccc3Cl)c(C)c2oc1=O
InChIInChI=1S/C19H16ClFO3/c1-10-11(2)19(22)24-18-12(3)17(8-7-13(10)18)23-9-14-15(20)5-4-6-16(14)21/h4-8H,9H2,1-3H3
InChIKeyFZPMHGWPTWNTPZ-UHFFFAOYSA-N
MW346.79 g/mol
LogP5.09
Rot. Bonds3

About 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one

7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one (PubChem CID 854918) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one
PubChem CID854918
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3c(F)cccc3Cl)c(C)c2oc1=O
InChIInChI=1S/C19H16ClFO3/c1-10-11(2)19(22)24-18-12(3)17(8-7-13(10)18)23-9-14-15(20)5-4-6-16(14)21/h4-8H,9H2,1-3H3
InChIKeyFZPMHGWPTWNTPZ-UHFFFAOYSA-N
XLogP5.09
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.79
LogP ≤ 55.09
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 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one (CID 854918) is 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one is Cc1c(C)c2ccc(OCc3c(F)cccc3Cl)c(C)c2oc1=O.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one?
The InChIKey is FZPMHGWPTWNTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-10-11(2)19(22)24-18-12(3)17(8-7-13(10)18)23-9-14-15(20)5-4-6-16(14)21/h4-8H,9H2,1-3H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one?
7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one has a molecular weight of 346.79 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one is sourced from PubChem (CID 854918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).