2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride

C22H24Cl2N2O5 — CID 68514998

IUPAC2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCNc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4CO)c3o2)c(Cl)c1.Cl
InChIInChI=1S/C22H23ClN2O5.ClH/c1-24-11-3-4-12(14(23)7-11)19-9-18(29)21-17(28)8-16(27)20(22(21)30-19)13-5-6-25(2)15(13)10-26;/h3-4,7-9,13,15,24,26-28H,5-6,10H2,1-2H3;1H
InChIKeyCLCVCYTVNKPRFT-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.77
Rot. Bonds4

About 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride

2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (PubChem CID 68514998) has the molecular formula C22H24Cl2N2O5 and a molecular weight of 467.35 g/mol. Its IUPAC name is 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
PubChem CID68514998
Molecular FormulaC22H24Cl2N2O5
Molecular Weight467.35 g/mol
Exact Mass466.11
IUPAC Name2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCNc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4CO)c3o2)c(Cl)c1.Cl
InChIInChI=1S/C22H23ClN2O5.ClH/c1-24-11-3-4-12(14(23)7-11)19-9-18(29)21-17(28)8-16(27)20(22(21)30-19)13-5-6-25(2)15(13)10-26;/h3-4,7-9,13,15,24,26-28H,5-6,10H2,1-2H3;1H
InChIKeyCLCVCYTVNKPRFT-UHFFFAOYSA-N
XLogP3.77
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933902
2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 68513475
2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67409219
2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 24890929
2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 138593454
2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;propanedioic acid
CID 164512937
2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933797
2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 53374032
2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67407420
4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride
CID 66933900
2-(3-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933697

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The IUPAC name of 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (CID 68514998) is 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.
What is the SMILES notation for 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The canonical SMILES for 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is CNc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4CO)c3o2)c(Cl)c1.Cl.
What is the InChIKey of 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The InChIKey is CLCVCYTVNKPRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5.ClH/c1-24-11-3-4-12(14(23)7-11)19-9-18(29)21-17(28)8-16(27)20(22(21)30-19)13-5-6-25(2)15(13)10-26;/h3-4,7-9,13,15,24,26-28H,5-6,10H2,1-2H3;1H.
What are the key properties of 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride has a molecular weight of 467.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is sourced from PubChem (CID 68514998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).