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

C27H24ClNO4 — CID 10204938

IUPAC3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
SMILESO=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCC3)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClNO4/c28-20-7-3-19(4-8-20)26-25(23-12-9-21(30)17-24(23)33-27(26)31)18-5-10-22(11-6-18)32-16-15-29-13-1-2-14-29/h3-12,17,30H,1-2,13-16H2
InChIKeyWOYPYOBOKYKYPY-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.96
Rot. Bonds6

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

3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one (PubChem CID 10204938) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
PubChem CID10204938
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
SMILESO=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCC3)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClNO4/c28-20-7-3-19(4-8-20)26-25(23-12-9-21(30)17-24(23)33-27(26)31)18-5-10-22(11-6-18)32-16-15-29-13-1-2-14-29/h3-12,17,30H,1-2,13-16H2
InChIKeyWOYPYOBOKYKYPY-UHFFFAOYSA-N
XLogP5.96
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.96
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-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
CID 10184881
3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
CID 22994356
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
3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one
CID 71817959
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
4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 58882023
2-(4-hydroxyphenyl)-7-(2-morpholin-4-ylethoxy)chromen-4-one
CID 162359881
2-(4-hydroxyphenyl)-3-[1-[4-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1-benzofuran-6-ol
CID 15337706
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one (CID 10204938) is 3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one is O=c1oc2cc(O)ccc2c(-c2ccc(OCCN3CCCC3)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one?
The InChIKey is WOYPYOBOKYKYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c28-20-7-3-19(4-8-20)26-25(23-12-9-21(30)17-24(23)33-27(26)31)18-5-10-22(11-6-18)32-16-15-29-13-1-2-14-29/h3-12,17,30H,1-2,13-16H2.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one?
3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one has a molecular weight of 461.95 g/mol, XLogP of 5.96, 6 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]chromen-2-one is sourced from PubChem (CID 10204938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).