ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate

C19H20FN2O6P — CID 142000822

IUPACethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate
SMILESCC.O=C1COCC(c2ccc(F)c(P)c2)N1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14FN2O6P.C2H6/c18-13-6-1-10(7-15(13)27)14-8-25-9-16(21)19(14)17(22)26-12-4-2-11(3-5-12)20(23)24;1-2/h1-7,14H,8-9,27H2;1-2H3
InChIKeyMKDDCVFMUFCQOL-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.36
Rot. Bonds3

About ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate

ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate (PubChem CID 142000822) has the molecular formula C19H20FN2O6P and a molecular weight of 422.35 g/mol. Its IUPAC name is ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate.

Molecular Properties

Compound Nameethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate
PubChem CID142000822
Molecular FormulaC19H20FN2O6P
Molecular Weight422.35 g/mol
Exact Mass422.10
IUPAC Nameethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate
SMILESCC.O=C1COCC(c2ccc(F)c(P)c2)N1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14FN2O6P.C2H6/c18-13-6-1-10(7-15(13)27)14-8-25-9-16(21)19(14)17(22)26-12-4-2-11(3-5-12)20(23)24;1-2/h1-7,14H,8-9,27H2;1-2H3
InChIKeyMKDDCVFMUFCQOL-UHFFFAOYSA-N
XLogP3.36
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 22048857
(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 70243644
1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
CID 57046517
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate
CID 158325102
(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
CID 22625966
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
CID 67354450
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670

Frequently Asked Questions

What is the IUPAC name of ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate?
The IUPAC name of ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate (CID 142000822) is ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate.
What is the SMILES notation for ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate?
The canonical SMILES for ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate is CC.O=C1COCC(c2ccc(F)c(P)c2)N1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate?
The InChIKey is MKDDCVFMUFCQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN2O6P.C2H6/c18-13-6-1-10(7-15(13)27)14-8-25-9-16(21)19(14)17(22)26-12-4-2-11(3-5-12)20(23)24;1-2/h1-7,14H,8-9,27H2;1-2H3.
What are the key properties of ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate?
ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate has a molecular weight of 422.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate is sourced from PubChem (CID 142000822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).