7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one

C24H27F2NO3 — CID 166630295

IUPAC7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3cccc(CN(C)CCCC(F)F)c3)cc2oc1=O
InChIInChI=1S/C24H27F2NO3/c1-16-17(2)24(28)30-22-13-20(9-10-21(16)22)29-15-19-7-4-6-18(12-19)14-27(3)11-5-8-23(25)26/h4,6-7,9-10,12-13,23H,5,8,11,14-15H2,1-3H3
InChIKeyJFBYGVYECDFTLS-UHFFFAOYSA-N
MW415.48 g/mol
LogP5.47
Rot. Bonds9

About 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one

7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 166630295) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID166630295
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3cccc(CN(C)CCCC(F)F)c3)cc2oc1=O
InChIInChI=1S/C24H27F2NO3/c1-16-17(2)24(28)30-22-13-20(9-10-21(16)22)29-15-19-7-4-6-18(12-19)14-27(3)11-5-8-23(25)26/h4,6-7,9-10,12-13,23H,5,8,11,14-15H2,1-3H3
InChIKeyJFBYGVYECDFTLS-UHFFFAOYSA-N
XLogP5.47
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one (CID 166630295) is 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCc3cccc(CN(C)CCCC(F)F)c3)cc2oc1=O.
What is the InChIKey of 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is JFBYGVYECDFTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-16-17(2)24(28)30-22-13-20(9-10-21(16)22)29-15-19-7-4-6-18(12-19)14-27(3)11-5-8-23(25)26/h4,6-7,9-10,12-13,23H,5,8,11,14-15H2,1-3H3.
What are the key properties of 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one?
7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 415.48 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[[4,4-difluorobutyl(methyl)amino]methyl]phenyl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 166630295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).