3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one

C28H26ClNO4 — CID 10140398

IUPAC3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one
SMILESCN1CCCC1CCOc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C28H26ClNO4/c1-30-15-2-3-21(30)14-16-33-23-11-6-18(7-12-23)26-24-13-10-22(31)17-25(24)34-28(32)27(26)19-4-8-20(29)9-5-19/h4-13,17,21,31H,2-3,14-16H2,1H3
InChIKeyGUFYHGPNYOBLAR-UHFFFAOYSA-N
MW475.97 g/mol
LogP6.35
Rot. Bonds6

About 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one

3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one (PubChem CID 10140398) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one
PubChem CID10140398
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one
SMILESCN1CCCC1CCOc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C28H26ClNO4/c1-30-15-2-3-21(30)14-16-33-23-11-6-18(7-12-23)26-24-13-10-22(31)17-25(24)34-28(32)27(26)19-4-8-20(29)9-5-19/h4-13,17,21,31H,2-3,14-16H2,1H3
InChIKeyGUFYHGPNYOBLAR-UHFFFAOYSA-N
XLogP6.35
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one (CID 10140398) is 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one is CN1CCCC1CCOc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one?
The InChIKey is GUFYHGPNYOBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4/c1-30-15-2-3-21(30)14-16-33-23-11-6-18(7-12-23)26-24-13-10-22(31)17-25(24)34-28(32)27(26)19-4-8-20(29)9-5-19/h4-13,17,21,31H,2-3,14-16H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one?
3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one has a molecular weight of 475.97 g/mol, XLogP of 6.35, 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-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one is sourced from PubChem (CID 10140398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).