7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one

C20H20N2O5 — CID 46601376

IUPAC7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one
SMILESCc1c(O)ccc2c(CN(C)C(C)c3cccc([N+](=O)[O-])c3)cc(=O)oc12
InChIInChI=1S/C20H20N2O5/c1-12-18(23)8-7-17-15(10-19(24)27-20(12)17)11-21(3)13(2)14-5-4-6-16(9-14)22(25)26/h4-10,13,23H,11H2,1-3H3
InChIKeyGQRHQMCBFLIJEU-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.91
Rot. Bonds5

About 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one

7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one (PubChem CID 46601376) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one
PubChem CID46601376
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one
SMILESCc1c(O)ccc2c(CN(C)C(C)c3cccc([N+](=O)[O-])c3)cc(=O)oc12
InChIInChI=1S/C20H20N2O5/c1-12-18(23)8-7-17-15(10-19(24)27-20(12)17)11-21(3)13(2)14-5-4-6-16(9-14)22(25)26/h4-10,13,23H,11H2,1-3H3
InChIKeyGQRHQMCBFLIJEU-UHFFFAOYSA-N
XLogP3.91
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 46551841
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47011158
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
CID 139892181
N-(2,6-dichlorophenyl)-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 27253817

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one (CID 46601376) is 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one is Cc1c(O)ccc2c(CN(C)C(C)c3cccc([N+](=O)[O-])c3)cc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one?
The InChIKey is GQRHQMCBFLIJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12-18(23)8-7-17-15(10-19(24)27-20(12)17)11-21(3)13(2)14-5-4-6-16(9-14)22(25)26/h4-10,13,23H,11H2,1-3H3.
What are the key properties of 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one?
7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one has a molecular weight of 368.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 46601376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).