3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one

C20H18ClNO3 — CID 6043793

IUPAC3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCCC3)c(O)ccc12
InChIInChI=1S/C20H18ClNO3/c21-14-5-3-13(4-6-14)17-12-25-20-15(19(17)24)7-8-18(23)16(20)11-22-9-1-2-10-22/h3-8,12,23H,1-2,9-11H2
InChIKeyRARKRPZJIJNXND-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.41
Rot. Bonds3

About 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one

3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one (PubChem CID 6043793) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
PubChem CID6043793
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCCC3)c(O)ccc12
InChIInChI=1S/C20H18ClNO3/c21-14-5-3-13(4-6-14)17-12-25-20-15(19(17)24)7-8-18(23)16(20)11-22-9-1-2-10-22/h3-8,12,23H,1-2,9-11H2
InChIKeyRARKRPZJIJNXND-UHFFFAOYSA-N
XLogP4.41
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one (CID 6043793) is 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one is O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCCC3)c(O)ccc12.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The InChIKey is RARKRPZJIJNXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c21-14-5-3-13(4-6-14)17-12-25-20-15(19(17)24)7-8-18(23)16(20)11-22-9-1-2-10-22/h3-8,12,23H,1-2,9-11H2.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one has a molecular weight of 355.82 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 6043793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).