3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

C22H22ClNO3 — CID 6077520

IUPAC3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIInChI=1S/C22H22ClNO3/c1-14-16-12-19(23)20(25)18(13-24-9-5-6-10-24)21(16)27-22(26)17(14)11-15-7-3-2-4-8-15/h2-4,7-8,12,25H,5-6,9-11,13H2,1H3
InChIKeyNHHAFKYBNLNZRA-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.65
Rot. Bonds4

About 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 6077520) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID6077520
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIInChI=1S/C22H22ClNO3/c1-14-16-12-19(23)20(25)18(13-24-9-5-6-10-24)21(16)27-22(26)17(14)11-15-7-3-2-4-8-15/h2-4,7-8,12,25H,5-6,9-11,13H2,1H3
InChIKeyNHHAFKYBNLNZRA-UHFFFAOYSA-N
XLogP4.65
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 6077520) is 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12.
What is the InChIKey of 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is NHHAFKYBNLNZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-14-16-12-19(23)20(25)18(13-24-9-5-6-10-24)21(16)27-22(26)17(14)11-15-7-3-2-4-8-15/h2-4,7-8,12,25H,5-6,9-11,13H2,1H3.
What are the key properties of 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one has a molecular weight of 383.88 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 6077520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).