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

C18H19F2NO4 — CID 171910311

IUPAC7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)N3CCC(F)(F)C3)ccc12
InChIInChI=1S/C18H19F2NO4/c1-3-12-8-16(22)25-15-9-13(4-5-14(12)15)24-11(2)17(23)21-7-6-18(19,20)10-21/h4-5,8-9,11H,3,6-7,10H2,1-2H3
InChIKeyDMZYXHFNILGMOE-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.99
Rot. Bonds4

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

7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one (PubChem CID 171910311) has the molecular formula C18H19F2NO4 and a molecular weight of 351.35 g/mol. Its IUPAC name is 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one.

Molecular Properties

Compound Name7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
PubChem CID171910311
Molecular FormulaC18H19F2NO4
Molecular Weight351.35 g/mol
Exact Mass351.13
IUPAC Name7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)N3CCC(F)(F)C3)ccc12
InChIInChI=1S/C18H19F2NO4/c1-3-12-8-16(22)25-15-9-13(4-5-14(12)15)24-11(2)17(23)21-7-6-18(19,20)10-21/h4-5,8-9,11H,3,6-7,10H2,1-2H3
InChIKeyDMZYXHFNILGMOE-UHFFFAOYSA-N
XLogP2.99
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.99
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

8-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]-1-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 171907016
4-ethyl-7-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxychromen-2-one
CID 171908811
7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 7091144
5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171913046
acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 172896663
4-ethyl-7-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxychromen-2-one
CID 171912720
4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one
CID 171912201
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxypropanamide
CID 171916185
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
CID 4906505
4-methyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxychromen-2-one
CID 734865
2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 6953924

Frequently Asked Questions

What is the IUPAC name of 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one?
The IUPAC name of 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one (CID 171910311) is 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one.
What is the SMILES notation for 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one?
The canonical SMILES for 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OC(C)C(=O)N3CCC(F)(F)C3)ccc12.
What is the InChIKey of 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one?
The InChIKey is DMZYXHFNILGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4/c1-3-12-8-16(22)25-15-9-13(4-5-14(12)15)24-11(2)17(23)21-7-6-18(19,20)10-21/h4-5,8-9,11H,3,6-7,10H2,1-2H3.
What are the key properties of 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one?
7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one has a molecular weight of 351.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one is sourced from PubChem (CID 171910311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).