7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

C17H21NO3 — CID 5389391

IUPAC7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIInChI=1S/C17H21NO3/c1-2-5-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-3-4-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKeyBFVNAFCRUSVXRA-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.05
Rot. Bonds4

About 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 5389391) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID5389391
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIInChI=1S/C17H21NO3/c1-2-5-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-3-4-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKeyBFVNAFCRUSVXRA-UHFFFAOYSA-N
XLogP3.05
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.05
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 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 5389391) is 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12.
What is the InChIKey of 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is BFVNAFCRUSVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-5-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-3-4-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3.
What are the key properties of 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one has a molecular weight of 287.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-propyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 5389391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).