methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride

C21H21Cl2NO5 — CID 45370215

IUPACmethyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c(O)c(CNCc3ccccc3)c2oc1=O.Cl
InChIInChI=1S/C21H20ClNO5.ClH/c1-12-14-8-17(22)19(25)16(11-23-10-13-6-4-3-5-7-13)20(14)28-21(26)15(12)9-18(24)27-2;/h3-8,23,25H,9-11H2,1-2H3;1H
InChIKeyPELKPPJGPCWRRG-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.89
Rot. Bonds6

About methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride

methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride (PubChem CID 45370215) has the molecular formula C21H21Cl2NO5 and a molecular weight of 438.31 g/mol. Its IUPAC name is methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
PubChem CID45370215
Molecular FormulaC21H21Cl2NO5
Molecular Weight438.31 g/mol
Exact Mass437.08
IUPAC Namemethyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c(O)c(CNCc3ccccc3)c2oc1=O.Cl
InChIInChI=1S/C21H20ClNO5.ClH/c1-12-14-8-17(22)19(25)16(11-23-10-13-6-4-3-5-7-13)20(14)28-21(26)15(12)9-18(24)27-2;/h3-8,23,25H,9-11H2,1-2H3;1H
InChIKeyPELKPPJGPCWRRG-UHFFFAOYSA-N
XLogP3.89
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.89
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

3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride
CID 45370546
methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride
CID 52995310
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
CID 6115523
3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5429720
3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6077520
methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 6603244
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 28934655
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-3-yl]acetate
CID 71754535
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate
CID 97045626
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride (CID 45370215) is methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride is COC(=O)Cc1c(C)c2cc(Cl)c(O)c(CNCc3ccccc3)c2oc1=O.Cl.
What is the InChIKey of methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride?
The InChIKey is PELKPPJGPCWRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5.ClH/c1-12-14-8-17(22)19(25)16(11-23-10-13-6-4-3-5-7-13)20(14)28-21(26)15(12)9-18(24)27-2;/h3-8,23,25H,9-11H2,1-2H3;1H.
What are the key properties of methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride?
methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride has a molecular weight of 438.31 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride is sourced from PubChem (CID 45370215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).