3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one

C23H19NO3 — CID 56946829

IUPAC3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one
SMILESO=c1c(O)c(-c2ccc(N3CCCC3)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C23H19NO3/c25-20-19-12-9-15-5-1-2-6-18(15)23(19)27-22(21(20)26)16-7-10-17(11-8-16)24-13-3-4-14-24/h1-2,5-12,26H,3-4,13-14H2
InChIKeyGOMGWQZJNXSMQS-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.92
Rot. Bonds2

About 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one

3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one (PubChem CID 56946829) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one
PubChem CID56946829
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one
SMILESO=c1c(O)c(-c2ccc(N3CCCC3)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C23H19NO3/c25-20-19-12-9-15-5-1-2-6-18(15)23(19)27-22(21(20)26)16-7-10-17(11-8-16)24-13-3-4-14-24/h1-2,5-12,26H,3-4,13-14H2
InChIKeyGOMGWQZJNXSMQS-UHFFFAOYSA-N
XLogP4.92
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one?
The IUPAC name of 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one (CID 56946829) is 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one.
What is the SMILES notation for 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one?
The canonical SMILES for 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one is O=c1c(O)c(-c2ccc(N3CCCC3)cc2)oc2c1ccc1ccccc12.
What is the InChIKey of 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one?
The InChIKey is GOMGWQZJNXSMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c25-20-19-12-9-15-5-1-2-6-18(15)23(19)27-22(21(20)26)16-7-10-17(11-8-16)24-13-3-4-14-24/h1-2,5-12,26H,3-4,13-14H2.
What are the key properties of 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one?
3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one has a molecular weight of 357.41 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one is sourced from PubChem (CID 56946829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).