1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one

C20H21NO3 — CID 110020186

IUPAC1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one
SMILESCC(O)C1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)C1
InChIInChI=1S/C20H21NO3/c1-13(22)15-8-9-21(11-15)12-16-10-19(23)24-18-7-6-14-4-2-3-5-17(14)20(16)18/h2-7,10,13,15,22H,8-9,11-12H2,1H3
InChIKeyKRSZQASGGSRDDI-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.15
Rot. Bonds3

About 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one

1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 110020186) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID110020186
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one
SMILESCC(O)C1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)C1
InChIInChI=1S/C20H21NO3/c1-13(22)15-8-9-21(11-15)12-16-10-19(23)24-18-7-6-14-4-2-3-5-17(14)20(16)18/h2-7,10,13,15,22H,8-9,11-12H2,1H3
InChIKeyKRSZQASGGSRDDI-UHFFFAOYSA-N
XLogP3.15
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
CID 18775916
1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
CID 8689958
1-[1-[[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 110019767
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 110019820
6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080
1-[1-[(2-aminoquinolin-3-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115967098
1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
CID 38813999
1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one
CID 167765478
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630234

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one (CID 110020186) is 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one is CC(O)C1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)C1.
What is the InChIKey of 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is KRSZQASGGSRDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13(22)15-8-9-21(11-15)12-16-10-19(23)24-18-7-6-14-4-2-3-5-17(14)20(16)18/h2-7,10,13,15,22H,8-9,11-12H2,1H3.
What are the key properties of 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one?
1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 323.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 110020186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).