6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride

C21H23Cl2NO5 — CID 24747630

IUPAC6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride
SMILESCOc1ccc(CNCc2c(O)c(Cl)cc3c(C)c(C)c(=O)oc23)c(OC)c1.Cl
InChIInChI=1S/C21H22ClNO5.ClH/c1-11-12(2)21(25)28-20-15(11)8-17(22)19(24)16(20)10-23-9-13-5-6-14(26-3)7-18(13)27-4;/h5-8,23-24H,9-10H2,1-4H3;1H
InChIKeySOALNCXUKFUHHE-UHFFFAOYSA-N
MW440.32 g/mol
LogP4.50
Rot. Bonds6

About 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride

6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride (PubChem CID 24747630) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride
PubChem CID24747630
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride
SMILESCOc1ccc(CNCc2c(O)c(Cl)cc3c(C)c(C)c(=O)oc23)c(OC)c1.Cl
InChIInChI=1S/C21H22ClNO5.ClH/c1-11-12(2)21(25)28-20-15(11)8-17(22)19(24)16(20)10-23-9-13-5-6-14(26-3)7-18(13)27-4;/h5-8,23-24H,9-10H2,1-4H3;1H
InChIKeySOALNCXUKFUHHE-UHFFFAOYSA-N
XLogP4.50
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(diethylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CID 5911258
(2R)-2-[(benzylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356133
2-[(benzylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356304
6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 5398467
6-chloro-7-hydroxy-4-((4-methylpiperidin-1-yl)methyl)-2H-chromen-2-one
CID 5613516
2-Chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5389292
6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
CID 5417112
2-chloro-4-[(dimethylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CID 5939237
3-(3-Chloro-benzyl)-8-methoxy-1,2,3,4-tetrahydro-chromeno[3,4-c]pyridin-5-one
CID 10641955
6-Chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
CID 5389207
8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
CID 5389288
6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-2H-chromen-2-one
CID 5389374

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride?
The IUPAC name of 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride (CID 24747630) is 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride.
What is the SMILES notation for 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride?
The canonical SMILES for 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride is COc1ccc(CNCc2c(O)c(Cl)cc3c(C)c(C)c(=O)oc23)c(OC)c1.Cl.
What is the InChIKey of 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride?
The InChIKey is SOALNCXUKFUHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5.ClH/c1-11-12(2)21(25)28-20-15(11)8-17(22)19(24)16(20)10-23-9-13-5-6-14(26-3)7-18(13)27-4;/h5-8,23-24H,9-10H2,1-4H3;1H.
What are the key properties of 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride?
6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride has a molecular weight of 440.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(2,4-dimethoxyphenyl)methylamino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;hydrochloride is sourced from PubChem (CID 24747630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).