(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium

C20H21ClNO3+ — CID 6115523

IUPAC(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C[NH+](C)C)c(O)c(Cl)cc12
InChIInChI=1S/C20H20ClNO3/c1-12-14-10-17(21)18(23)16(11-22(2)3)19(14)25-20(24)15(12)9-13-7-5-4-6-8-13/h4-8,10,23H,9,11H2,1-3H3/p+1
InChIKeyPLWJFQJDRUWHGM-UHFFFAOYSA-O
MW358.85 g/mol
LogP2.70
Rot. Bonds4

About (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium

(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium (PubChem CID 6115523) has the molecular formula C20H21ClNO3+ and a molecular weight of 358.85 g/mol. Its IUPAC name is (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium.

Molecular Properties

Compound Name(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
PubChem CID6115523
Molecular FormulaC20H21ClNO3+
Molecular Weight358.85 g/mol
Exact Mass358.12
IUPAC Name(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C[NH+](C)C)c(O)c(Cl)cc12
InChIInChI=1S/C20H20ClNO3/c1-12-14-10-17(21)18(23)16(11-22(2)3)19(14)25-20(24)15(12)9-13-7-5-4-6-8-13/h4-8,10,23H,9,11H2,1-3H3/p+1
InChIKeyPLWJFQJDRUWHGM-UHFFFAOYSA-O
XLogP2.70
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-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
3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride
CID 45370546
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 45370215
8-[[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl(3-methoxypropyl)amino]methyl]-3-benzyl-6-chloro-7-hydroxy-4-methylchromen-2-one
CID 163046680
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3491131
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
CID 7488626
3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3714750
3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one
CID 154229853
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium?
The IUPAC name of (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium (CID 6115523) is (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium.
What is the SMILES notation for (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium?
The canonical SMILES for (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium is Cc1c(Cc2ccccc2)c(=O)oc2c(C[NH+](C)C)c(O)c(Cl)cc12.
What is the InChIKey of (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium?
The InChIKey is PLWJFQJDRUWHGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClNO3/c1-12-14-10-17(21)18(23)16(11-22(2)3)19(14)25-20(24)15(12)9-13-7-5-4-6-8-13/h4-8,10,23H,9,11H2,1-3H3/p+1.
What are the key properties of (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium?
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium has a molecular weight of 358.85 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium is sourced from PubChem (CID 6115523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).