2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

C23H23ClN2O7 — CID 67407987

IUPAC2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cccc([N+](=O)[O-])c3Cl)oc2c1[C@H]1CCN(C)[C@@H]1CO
InChIInChI=1S/C23H23ClN2O7/c1-25-8-7-12(15(25)11-27)20-18(31-2)10-19(32-3)21-16(28)9-17(33-23(20)21)13-5-4-6-14(22(13)24)26(29)30/h4-6,9-10,12,15,27H,7-8,11H2,1-3H3/t12-,15+/m0/s1
InChIKeyAFZFGSHWVZIGBW-SWLSCSKDSA-N
MW474.90 g/mol
LogP3.82
Rot. Bonds6

About 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (PubChem CID 67407987) has the molecular formula C23H23ClN2O7 and a molecular weight of 474.90 g/mol. Its IUPAC name is 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
PubChem CID67407987
Molecular FormulaC23H23ClN2O7
Molecular Weight474.90 g/mol
Exact Mass474.12
IUPAC Name2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cccc([N+](=O)[O-])c3Cl)oc2c1[C@H]1CCN(C)[C@@H]1CO
InChIInChI=1S/C23H23ClN2O7/c1-25-8-7-12(15(25)11-27)20-18(31-2)10-19(32-3)21-16(28)9-17(33-23(20)21)13-5-4-6-14(22(13)24)26(29)30/h4-6,9-10,12,15,27H,7-8,11H2,1-3H3/t12-,15+/m0/s1
InChIKeyAFZFGSHWVZIGBW-SWLSCSKDSA-N
XLogP3.82
TPSA115.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-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

2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67397765
2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10027262
2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid
CID 68513478
2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 66933619
2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10479267
2-(2-chlorophenyl)-7-hydroxy-5-methoxy-8-[(2R)-2-(methoxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 165066238
2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933646
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933902
(1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid
CID 87209347
2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 67408452
2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane
CID 159655946
2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 24886620

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (CID 67407987) is 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3cccc([N+](=O)[O-])c3Cl)oc2c1[C@H]1CCN(C)[C@@H]1CO.
What is the InChIKey of 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The InChIKey is AFZFGSHWVZIGBW-SWLSCSKDSA-N. The full InChI is InChI=1S/C23H23ClN2O7/c1-25-8-7-12(15(25)11-27)20-18(31-2)10-19(32-3)21-16(28)9-17(33-23(20)21)13-5-4-6-14(22(13)24)26(29)30/h4-6,9-10,12,15,27H,7-8,11H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one has a molecular weight of 474.90 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 67407987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).