7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one

C18H14F2O3 — CID 10470997

IUPAC7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIInChI=1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-13(4-5-14(10)17)22-9-12-3-6-15(19)16(20)7-12/h3-8H,9H2,1-2H3
InChIKeyOAIPPRYRUKGVPD-UHFFFAOYSA-N
MW316.30 g/mol
LogP4.27
Rot. Bonds3

About 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one

7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one (PubChem CID 10470997) has the molecular formula C18H14F2O3 and a molecular weight of 316.30 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one
PubChem CID10470997
Molecular FormulaC18H14F2O3
Molecular Weight316.30 g/mol
Exact Mass316.09
IUPAC Name7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIInChI=1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-13(4-5-14(10)17)22-9-12-3-6-15(19)16(20)7-12/h3-8H,9H2,1-2H3
InChIKeyOAIPPRYRUKGVPD-UHFFFAOYSA-N
XLogP4.27
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.27
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-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one (CID 10470997) is 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O.
What is the InChIKey of 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is OAIPPRYRUKGVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-13(4-5-14(10)17)22-9-12-3-6-15(19)16(20)7-12/h3-8H,9H2,1-2H3.
What are the key properties of 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one?
7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 316.30 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 10470997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).