5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one

C19H21F2NO4 — CID 171913046

IUPAC5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCC(F)(F)C3)c12
InChIInChI=1S/C19H21F2NO4/c1-4-13-9-16(23)26-15-8-11(2)7-14(17(13)15)25-12(3)18(24)22-6-5-19(20,21)10-22/h7-9,12H,4-6,10H2,1-3H3
InChIKeyKEFUHVQWZZPMQV-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.30
Rot. Bonds4

About 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one

5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one (PubChem CID 171913046) has the molecular formula C19H21F2NO4 and a molecular weight of 365.38 g/mol. Its IUPAC name is 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one.

Molecular Properties

Compound Name5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
PubChem CID171913046
Molecular FormulaC19H21F2NO4
Molecular Weight365.38 g/mol
Exact Mass365.14
IUPAC Name5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCC(F)(F)C3)c12
InChIInChI=1S/C19H21F2NO4/c1-4-13-9-16(23)26-15-8-11(2)7-14(17(13)15)25-12(3)18(24)22-6-5-19(20,21)10-22/h7-9,12H,4-6,10H2,1-3H3
InChIKeyKEFUHVQWZZPMQV-UHFFFAOYSA-N
XLogP3.30
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 7002000
7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 171910311
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 171913156
2-[1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]piperidin-4-yl]-N,N-dimethylacetamide
CID 172655896
acetic acid;5-[1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 172896491
4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171908164
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
N-(cyclopropylmethyl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-methylpropanamide
CID 171910404
4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 7643801
5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one
CID 95190187

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one?
The IUPAC name of 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one (CID 171913046) is 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one.
What is the SMILES notation for 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one?
The canonical SMILES for 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one is CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCC(F)(F)C3)c12.
What is the InChIKey of 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one?
The InChIKey is KEFUHVQWZZPMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO4/c1-4-13-9-16(23)26-15-8-11(2)7-14(17(13)15)25-12(3)18(24)22-6-5-19(20,21)10-22/h7-9,12H,4-6,10H2,1-3H3.
What are the key properties of 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one?
5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one has a molecular weight of 365.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one is sourced from PubChem (CID 171913046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).