ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate

C20H22FNO4P2 — CID 142119745

IUPACethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
SMILESCC.CCOC(=O)c1cn(-c2ccc(OP)cc2)c2cc(F)c(P)cc2c1=O
InChIInChI=1S/C18H16FNO4P2.C2H6/c1-2-23-18(22)13-9-20(10-3-5-11(24-26)6-4-10)15-8-14(19)16(25)7-12(15)17(13)21;1-2/h3-9H,2,25-26H2,1H3;1-2H3
InChIKeyLNJBPVFYCSCMAV-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.00
Rot. Bonds4

About ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate

ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate (PubChem CID 142119745) has the molecular formula C20H22FNO4P2 and a molecular weight of 421.35 g/mol. Its IUPAC name is ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
PubChem CID142119745
Molecular FormulaC20H22FNO4P2
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Nameethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
SMILESCC.CCOC(=O)c1cn(-c2ccc(OP)cc2)c2cc(F)c(P)cc2c1=O
InChIInChI=1S/C18H16FNO4P2.C2H6/c1-2-23-18(22)13-9-20(10-3-5-11(24-26)6-4-10)15-8-14(19)16(25)7-12(15)17(13)21;1-2/h3-9H,2,25-26H2,1H3;1-2H3
InChIKeyLNJBPVFYCSCMAV-UHFFFAOYSA-N
XLogP4.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 1-(4-methoxyphenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxylate
CID 11741701
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate
CID 10024380
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896
ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
CID 156848261
ethyl 1-amino-6-ethoxy-4-oxoquinoline-3-carboxylate
CID 10850045
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11385492
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175188234

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate?
The IUPAC name of ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate (CID 142119745) is ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate.
What is the SMILES notation for ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate?
The canonical SMILES for ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate is CC.CCOC(=O)c1cn(-c2ccc(OP)cc2)c2cc(F)c(P)cc2c1=O.
What is the InChIKey of ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate?
The InChIKey is LNJBPVFYCSCMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4P2.C2H6/c1-2-23-18(22)13-9-20(10-3-5-11(24-26)6-4-10)15-8-14(19)16(25)7-12(15)17(13)21;1-2/h3-9H,2,25-26H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate?
ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate has a molecular weight of 421.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate is sourced from PubChem (CID 142119745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).