2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride

C21H22Cl2N2O5 — CID 68513475

IUPAC2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(N)cc4Cl)oc23)[C@@H]1CO.Cl
InChIInChI=1S/C21H21ClN2O5.ClH/c1-24-5-4-12(14(24)9-25)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)11-3-2-10(23)6-13(11)22;/h2-3,6-8,12,14,25-27H,4-5,9,23H2,1H3;1H/t12-,14+;/m1./s1
InChIKeyLAXZOYVXBSYJAQ-OJMBIDBESA-N
MW453.32 g/mol
LogP3.31
Rot. Bonds3

About 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride

2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (PubChem CID 68513475) has the molecular formula C21H22Cl2N2O5 and a molecular weight of 453.32 g/mol. Its IUPAC name is 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
PubChem CID68513475
Molecular FormulaC21H22Cl2N2O5
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Name2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(N)cc4Cl)oc23)[C@@H]1CO.Cl
InChIInChI=1S/C21H21ClN2O5.ClH/c1-24-5-4-12(14(24)9-25)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)11-3-2-10(23)6-13(11)22;/h2-3,6-8,12,14,25-27H,4-5,9,23H2,1H3;1H/t12-,14+;/m1./s1
InChIKeyLAXZOYVXBSYJAQ-OJMBIDBESA-N
XLogP3.31
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The IUPAC name of 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (CID 68513475) is 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.
What is the SMILES notation for 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The canonical SMILES for 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(N)cc4Cl)oc23)[C@@H]1CO.Cl.
What is the InChIKey of 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The InChIKey is LAXZOYVXBSYJAQ-OJMBIDBESA-N. The full InChI is InChI=1S/C21H21ClN2O5.ClH/c1-24-5-4-12(14(24)9-25)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)11-3-2-10(23)6-13(11)22;/h2-3,6-8,12,14,25-27H,4-5,9,23H2,1H3;1H/t12-,14+;/m1./s1.
What are the key properties of 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride has a molecular weight of 453.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is sourced from PubChem (CID 68513475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).