4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C24H27F2NO4 — CID 27224868

IUPAC4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCOc1cc(CN(C)Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)ccc1OC(F)F
InChIInChI=1S/C24H27F2NO4/c1-14(2)18-11-19-17(10-23(28)30-21(19)8-15(18)3)13-27(4)12-16-6-7-20(31-24(25)26)22(9-16)29-5/h6-11,14,24H,12-13H2,1-5H3
InChIKeyGWDIZYTVDLCEGA-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.47
Rot. Bonds8

About 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 27224868) has the molecular formula C24H27F2NO4 and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID27224868
Molecular FormulaC24H27F2NO4
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCOc1cc(CN(C)Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)ccc1OC(F)F
InChIInChI=1S/C24H27F2NO4/c1-14(2)18-11-19-17(10-23(28)30-21(19)8-15(18)3)13-27(4)12-16-6-7-20(31-24(25)26)22(9-16)29-5/h6-11,14,24H,12-13H2,1-5H3
InChIKeyGWDIZYTVDLCEGA-UHFFFAOYSA-N
XLogP5.47
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8747302
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
3-methoxy-4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzaldehyde
CID 35796035
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534799
4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 51112683
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4996054
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 7516697

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 27224868) is 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is COc1cc(CN(C)Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)ccc1OC(F)F.
What is the InChIKey of 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is GWDIZYTVDLCEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO4/c1-14(2)18-11-19-17(10-23(28)30-21(19)8-15(18)3)13-27(4)12-16-6-7-20(31-24(25)26)22(9-16)29-5/h6-11,14,24H,12-13H2,1-5H3.
What are the key properties of 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 431.48 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 27224868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).