3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride

C28H27Cl2NO4 — CID 22994356

IUPAC3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
SMILESCl.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCC3)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClNO4.ClH/c29-21-7-5-20(6-8-21)27-25(24-12-9-22(31)18-26(24)34-28(27)32)17-19-3-10-23(11-4-19)33-16-15-30-13-1-2-14-30;/h3-12,18,31H,1-2,13-17H2;1H
InChIKeyGWQTZBHNLGNINU-UHFFFAOYSA-N
MW512.43 g/mol
LogP6.31
Rot. Bonds7

About 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride

3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride (PubChem CID 22994356) has the molecular formula C28H27Cl2NO4 and a molecular weight of 512.43 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
PubChem CID22994356
Molecular FormulaC28H27Cl2NO4
Molecular Weight512.43 g/mol
Exact Mass511.13
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
SMILESCl.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCC3)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClNO4.ClH/c29-21-7-5-20(6-8-21)27-25(24-12-9-22(31)18-26(24)34-28(27)32)17-19-3-10-23(11-4-19)33-16-15-30-13-1-2-14-30;/h3-12,18,31H,1-2,13-17H2;1H
InChIKeyGWQTZBHNLGNINU-UHFFFAOYSA-N
XLogP6.31
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
CID 10204938
3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721837
3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 91504785
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867
3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
CID 10184881
7-methoxy-3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 15547179
4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 90981102
4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 58882023
bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-4-methylphenyl)-7-hydroxychromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-5-methylphenyl)-7-hydroxychromen-2-one;4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2,6-dichloro-4-methylphenyl)-7-hydroxychromen-2-one;bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 158107046
7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721859
4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110
3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one
CID 10140398

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride (CID 22994356) is 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride is Cl.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCC3)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride?
The InChIKey is GWQTZBHNLGNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4.ClH/c29-21-7-5-20(6-8-21)27-25(24-12-9-22(31)18-26(24)34-28(27)32)17-19-3-10-23(11-4-19)33-16-15-30-13-1-2-14-30;/h3-12,18,31H,1-2,13-17H2;1H.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride?
3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride has a molecular weight of 512.43 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride is sourced from PubChem (CID 22994356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).