3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one

C17H11Cl2FO3 — CID 1346941

IUPAC3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(OCc3ccc(F)cc3)c(Cl)cc12
InChIInChI=1S/C17H11Cl2FO3/c1-9-12-6-13(18)15(7-14(12)23-17(21)16(9)19)22-8-10-2-4-11(20)5-3-10/h2-7H,8H2,1H3
InChIKeyINIVLZORAPPXSG-UHFFFAOYSA-N
MW353.18 g/mol
LogP5.13
Rot. Bonds3

About 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one

3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one (PubChem CID 1346941) has the molecular formula C17H11Cl2FO3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one
PubChem CID1346941
Molecular FormulaC17H11Cl2FO3
Molecular Weight353.18 g/mol
Exact Mass352.01
IUPAC Name3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(OCc3ccc(F)cc3)c(Cl)cc12
InChIInChI=1S/C17H11Cl2FO3/c1-9-12-6-13(18)15(7-14(12)23-17(21)16(9)19)22-8-10-2-4-11(20)5-3-10/h2-7H,8H2,1H3
InChIKeyINIVLZORAPPXSG-UHFFFAOYSA-N
XLogP5.13
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.18
LogP ≤ 55.13
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 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one?
The IUPAC name of 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one (CID 1346941) is 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one?
The canonical SMILES for 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one is Cc1c(Cl)c(=O)oc2cc(OCc3ccc(F)cc3)c(Cl)cc12.
What is the InChIKey of 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one?
The InChIKey is INIVLZORAPPXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FO3/c1-9-12-6-13(18)15(7-14(12)23-17(21)16(9)19)22-8-10-2-4-11(20)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one?
3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one has a molecular weight of 353.18 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 1346941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).