2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

C25H28ClNO5 — CID 10479267

IUPAC2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCCCN1CCC(c2c(OC)cc(OC)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIInChI=1S/C25H28ClNO5/c1-4-10-27-11-9-16(18(27)14-28)23-21(30-2)13-22(31-3)24-19(29)12-20(32-25(23)24)15-7-5-6-8-17(15)26/h5-8,12-13,16,18,28H,4,9-11,14H2,1-3H3
InChIKeyPZRHSJSZCFVRAF-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.69
Rot. Bonds7

About 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (PubChem CID 10479267) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
PubChem CID10479267
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCCCN1CCC(c2c(OC)cc(OC)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIInChI=1S/C25H28ClNO5/c1-4-10-27-11-9-16(18(27)14-28)23-21(30-2)13-22(31-3)24-19(29)12-20(32-25(23)24)15-7-5-6-8-17(15)26/h5-8,12-13,16,18,28H,4,9-11,14H2,1-3H3
InChIKeyPZRHSJSZCFVRAF-UHFFFAOYSA-N
XLogP4.69
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516793
2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67397765
8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one
CID 10411673
2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10027262
2-(2-chlorophenyl)-7-hydroxy-5-methoxy-8-[(2R)-2-(methoxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 165066238
2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516829
2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67407987
(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-(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-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 66933619
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one
CID 131728678

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (CID 10479267) is 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is CCCN1CCC(c2c(OC)cc(OC)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO.
What is the InChIKey of 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The InChIKey is PZRHSJSZCFVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-4-10-27-11-9-16(18(27)14-28)23-21(30-2)13-22(31-3)24-19(29)12-20(32-25(23)24)15-7-5-6-8-17(15)26/h5-8,12-13,16,18,28H,4,9-11,14H2,1-3H3.
What are the key properties of 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one has a molecular weight of 457.95 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 10479267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).