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

C23H27NO3 — CID 2656756

IUPAC4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCOc1cccc(CN(C)Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)c1
InChIInChI=1S/C23H27NO3/c1-15(2)20-12-21-18(11-23(25)27-22(21)9-16(20)3)14-24(4)13-17-7-6-8-19(10-17)26-5/h6-12,15H,13-14H2,1-5H3
InChIKeyFSHSENCHLOWNKD-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.87
Rot. Bonds6

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

4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 2656756) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID2656756
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCOc1cccc(CN(C)Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)c1
InChIInChI=1S/C23H27NO3/c1-15(2)20-12-21-18(11-23(25)27-22(21)9-16(20)3)14-24(4)13-17-7-6-8-19(10-17)26-5/h6-12,15H,13-14H2,1-5H3
InChIKeyFSHSENCHLOWNKD-UHFFFAOYSA-N
XLogP4.87
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27224868
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
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium
CID 7590165
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
CID 7590079
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141
4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8864736

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 2656756) is 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is COc1cccc(CN(C)Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)c1.
What is the InChIKey of 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is FSHSENCHLOWNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15(2)20-12-21-18(11-23(25)27-22(21)9-16(20)3)14-24(4)13-17-7-6-8-19(10-17)26-5/h6-12,15H,13-14H2,1-5H3.
What are the key properties of 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 365.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 2656756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).