(1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid

C23H22ClNO7 — CID 87209347

IUPAC(1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CC[N@+](C)([O-])[C@@H]1C(=O)O
InChIInChI=1S/C23H22ClNO7/c1-25(29)9-8-13(21(25)23(27)28)19-17(30-2)11-18(31-3)20-15(26)10-16(32-22(19)20)12-6-4-5-7-14(12)24/h4-7,10-11,13,21H,8-9H2,1-3H3,(H,27,28)/t13?,21-,25-/m0/s1
InChIKeyRCLVRFOGRYUXGV-ZLUNRTODSA-N
MW459.88 g/mol
LogP4.02
Rot. Bonds5

About (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid

(1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid (PubChem CID 87209347) has the molecular formula C23H22ClNO7 and a molecular weight of 459.88 g/mol. Its IUPAC name is (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid
PubChem CID87209347
Molecular FormulaC23H22ClNO7
Molecular Weight459.88 g/mol
Exact Mass459.11
IUPAC Name(1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CC[N@+](C)([O-])[C@@H]1C(=O)O
InChIInChI=1S/C23H22ClNO7/c1-25(29)9-8-13(21(25)23(27)28)19-17(30-2)11-18(31-3)20-15(26)10-16(32-22(19)20)12-6-4-5-7-14(12)24/h4-7,10-11,13,21H,8-9H2,1-3H3,(H,27,28)/t13?,21-,25-/m0/s1
InChIKeyRCLVRFOGRYUXGV-ZLUNRTODSA-N
XLogP4.02
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid
CID 68513478
2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10479267
2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516793
8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one
CID 10411673
2-(2-chlorophenyl)-7-hydroxy-5-methoxy-8-[(2R)-2-(methoxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 165066238
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
CID 170315549
2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10027262
(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
CID 66933768
2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67397765
2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67407987
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-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516829

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid (CID 87209347) is (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid is COc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CC[N@+](C)([O-])[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is RCLVRFOGRYUXGV-ZLUNRTODSA-N. The full InChI is InChI=1S/C23H22ClNO7/c1-25(29)9-8-13(21(25)23(27)28)19-17(30-2)11-18(31-3)20-15(26)10-16(32-22(19)20)12-6-4-5-7-14(12)24/h4-7,10-11,13,21H,8-9H2,1-3H3,(H,27,28)/t13?,21-,25-/m0/s1.
What are the key properties of (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid?
(1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 459.88 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-[2-(2-chlorophenyl)-5,7-dimethoxy-4-oxochromen-8-yl]-1-methyl-1-oxidopyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 87209347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).