[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium

C19H19ClNO3+ — CID 7204946

IUPAC[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2c(C[NH+](C)C)c(O)ccc12
InChIInChI=1S/C19H18ClNO3/c1-11-14-8-9-16(22)15(10-21(2)3)18(14)24-19(23)17(11)12-4-6-13(20)7-5-12/h4-9,22H,10H2,1-3H3/p+1
InChIKeyASHFBCZFYZJHDV-UHFFFAOYSA-O
MW344.82 g/mol
LogP2.77
Rot. Bonds3

About [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium

[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium (PubChem CID 7204946) has the molecular formula C19H19ClNO3+ and a molecular weight of 344.82 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
PubChem CID7204946
Molecular FormulaC19H19ClNO3+
Molecular Weight344.82 g/mol
Exact Mass344.10
IUPAC Name[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2c(C[NH+](C)C)c(O)ccc12
InChIInChI=1S/C19H18ClNO3/c1-11-14-8-9-16(22)15(10-21(2)3)18(14)24-19(23)17(11)12-4-6-13(20)7-5-12/h4-9,22H,10H2,1-3H3/p+1
InChIKeyASHFBCZFYZJHDV-UHFFFAOYSA-O
XLogP2.77
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.77
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-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7094603
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327
3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-6-hydroxy-4-methylchromen-2-one
CID 75366775
3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 54691372
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one
CID 110275680
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one
CID 14068749
7-hydroxy-3,4-dimethyl-8-prop-2-enylchromen-2-one
CID 6020802
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
CID 6115523
3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one
CID 102598099

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium?
The IUPAC name of [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium (CID 7204946) is [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium.
What is the SMILES notation for [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium?
The canonical SMILES for [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium is Cc1c(-c2ccc(Cl)cc2)c(=O)oc2c(C[NH+](C)C)c(O)ccc12.
What is the InChIKey of [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium?
The InChIKey is ASHFBCZFYZJHDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClNO3/c1-11-14-8-9-16(22)15(10-21(2)3)18(14)24-19(23)17(11)12-4-6-13(20)7-5-12/h4-9,22H,10H2,1-3H3/p+1.
What are the key properties of [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium?
[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium has a molecular weight of 344.82 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium is sourced from PubChem (CID 7204946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).