3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one

C19H18ClNO3 — CID 5407926

IUPAC3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one
SMILESCc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1ccccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-11-17(12-6-4-5-7-15(12)20)18(23)13-8-9-16(22)14(10-21(2)3)19(13)24-11/h4-9,22H,10H2,1-3H3
InChIKeyUNOVPCUMEUXBHM-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.19
Rot. Bonds3

About 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one

3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one (PubChem CID 5407926) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one
PubChem CID5407926
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one
SMILESCc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1ccccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-11-17(12-6-4-5-7-15(12)20)18(23)13-8-9-16(22)14(10-21(2)3)19(13)24-11/h4-9,22H,10H2,1-3H3
InChIKeyUNOVPCUMEUXBHM-UHFFFAOYSA-N
XLogP4.19
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-7-hydroxy-2,8-dimethylchromen-4-one
CID 5350853
8-[(dimethylamino)methyl]-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5412998
3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5450018
8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
CID 23906466
8-[[benzyl(methyl)amino]methyl]-3-(2-chlorophenyl)-7-hydroxychromen-4-one
CID 5446900
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenylchromen-4-one
CID 3356015
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7897488
7-hydroxy-2-methyl-3-phenyl-8-[[propyl(2,2,2-trifluoroethyl)amino]methyl]chromen-4-one
CID 55861071
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449404
2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol;hydrochloride
CID 138400391

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one?
The IUPAC name of 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one (CID 5407926) is 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one is Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one?
The InChIKey is UNOVPCUMEUXBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-11-17(12-6-4-5-7-15(12)20)18(23)13-8-9-16(22)14(10-21(2)3)19(13)24-11/h4-9,22H,10H2,1-3H3.
What are the key properties of 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one?
3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one has a molecular weight of 343.81 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 5407926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).