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

C22H23Cl2NO2 — CID 3632309

IUPAC4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)Cc3ccc(Cl)c(Cl)c3)c2cc1C(C)C
InChIInChI=1S/C22H23Cl2NO2/c1-13(2)17-10-18-16(9-22(26)27-21(18)7-14(17)3)12-25(4)11-15-5-6-19(23)20(24)8-15/h5-10,13H,11-12H2,1-4H3
InChIKeyUTZJGZYRMXACFC-UHFFFAOYSA-N
MW404.34 g/mol
LogP6.16
Rot. Bonds5

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

4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 3632309) has the molecular formula C22H23Cl2NO2 and a molecular weight of 404.34 g/mol. Its IUPAC name is 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID3632309
Molecular FormulaC22H23Cl2NO2
Molecular Weight404.34 g/mol
Exact Mass403.11
IUPAC Name4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)Cc3ccc(Cl)c(Cl)c3)c2cc1C(C)C
InChIInChI=1S/C22H23Cl2NO2/c1-13(2)17-10-18-16(9-22(26)27-21(18)7-14(17)3)12-25(4)11-15-5-6-19(23)20(24)8-15/h5-10,13H,11-12H2,1-4H3
InChIKeyUTZJGZYRMXACFC-UHFFFAOYSA-N
XLogP6.16
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8747302
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27224868
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8864736
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one
CID 86894760
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 3632309) is 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CN(C)Cc3ccc(Cl)c(Cl)c3)c2cc1C(C)C.
What is the InChIKey of 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is UTZJGZYRMXACFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO2/c1-13(2)17-10-18-16(9-22(26)27-21(18)7-14(17)3)12-25(4)11-15-5-6-19(23)20(24)8-15/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 404.34 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 3632309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).