6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one

C21H22ClNO4 — CID 2689304

IUPAC6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCOc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-13-7-19-16(10-17(13)22)15(9-21(24)27-19)12-23(2)11-14-5-6-18(25-3)20(8-14)26-4/h5-10H,11-12H2,1-4H3
InChIKeyWPDIWROWRQHXSK-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.40
Rot. Bonds6

About 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one

6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one (PubChem CID 2689304) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
PubChem CID2689304
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCOc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-13-7-19-16(10-17(13)22)15(9-21(24)27-19)12-23(2)11-14-5-6-18(25-3)20(8-14)26-4/h5-10H,11-12H2,1-4H3
InChIKeyWPDIWROWRQHXSK-UHFFFAOYSA-N
XLogP4.40
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.40
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-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27224868
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 46801636
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757353
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one
CID 51360501
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one (CID 2689304) is 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one is COc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1OC.
What is the InChIKey of 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The InChIKey is WPDIWROWRQHXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-13-7-19-16(10-17(13)22)15(9-21(24)27-19)12-23(2)11-14-5-6-18(25-3)20(8-14)26-4/h5-10H,11-12H2,1-4H3.
What are the key properties of 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one has a molecular weight of 387.86 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 2689304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).