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

C22H24ClNO4 — CID 46801636

IUPAC6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
SMILESCCc1cc2oc(=O)cc(CN(C)Cc3cccc(OC)c3OC)c2cc1Cl
InChIInChI=1S/C22H24ClNO4/c1-5-14-9-20-17(11-18(14)23)16(10-21(25)28-20)13-24(2)12-15-7-6-8-19(26-3)22(15)27-4/h6-11H,5,12-13H2,1-4H3
InChIKeyDARMURUCGFGTGW-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.66
Rot. Bonds7

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

6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one (PubChem CID 46801636) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
PubChem CID46801636
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
SMILESCCc1cc2oc(=O)cc(CN(C)Cc3cccc(OC)c3OC)c2cc1Cl
InChIInChI=1S/C22H24ClNO4/c1-5-14-9-20-17(11-18(14)23)16(10-21(25)28-20)13-24(2)12-15-7-6-8-19(26-3)22(15)27-4/h6-11H,5,12-13H2,1-4H3
InChIKeyDARMURUCGFGTGW-UHFFFAOYSA-N
XLogP4.66
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.66
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

6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 55680391
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one
CID 51360501
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
6-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17427057
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311262
(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate
CID 2292434
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one?
The IUPAC name of 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one (CID 46801636) is 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one is CCc1cc2oc(=O)cc(CN(C)Cc3cccc(OC)c3OC)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one?
The InChIKey is DARMURUCGFGTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-5-14-9-20-17(11-18(14)23)16(10-21(25)28-20)13-24(2)12-15-7-6-8-19(26-3)22(15)27-4/h6-11H,5,12-13H2,1-4H3.
What are the key properties of 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one?
6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one has a molecular weight of 401.89 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 46801636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).