ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne

C81H27F5N2O9 — CID 162091490

IUPACethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCOC(=O)C(F)(F)C(F)c1cccc([N+](=O)[O-])c1.CCOC(=O)C(F)(F)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H2.C29H4.C11H10F3NO4.C11H11F2NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-19-10(16)11(13,14)9(12)7-4-3-5-8(6-7)15(17)18;1-2-19-10(16)11(12,13)9(15)7-4-3-5-8(6-7)14(17)18/h1-2H;1H,2H3;3-6,9H,2H2,1H3;3-6,9,15H,2H2,1H3
InChIKeyZDRCGAOHSVXQOC-UHFFFAOYSA-N
MW1267.10 g/mol
LogP5.61
Rot. Bonds10

About ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne

ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne (PubChem CID 162091490) has the molecular formula C81H27F5N2O9 and a molecular weight of 1267.10 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
PubChem CID162091490
Molecular FormulaC81H27F5N2O9
Molecular Weight1267.10 g/mol
Exact Mass1266.16
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCOC(=O)C(F)(F)C(F)c1cccc([N+](=O)[O-])c1.CCOC(=O)C(F)(F)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H2.C29H4.C11H10F3NO4.C11H11F2NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-19-10(16)11(13,14)9(12)7-4-3-5-8(6-7)15(17)18;1-2-19-10(16)11(12,13)9(15)7-4-3-5-8(6-7)14(17)18/h1-2H;1H,2H3;3-6,9H,2H2,1H3;3-6,9,15H,2H2,1H3
InChIKeyZDRCGAOHSVXQOC-UHFFFAOYSA-N
XLogP5.61
TPSA159.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.10
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne with MolForge

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine
CID 160946555
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
CID 16756032
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne (CID 162091490) is ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCOC(=O)C(F)(F)C(F)c1cccc([N+](=O)[O-])c1.CCOC(=O)C(F)(F)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?
The InChIKey is ZDRCGAOHSVXQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H2.C29H4.C11H10F3NO4.C11H11F2NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-19-10(16)11(13,14)9(12)7-4-3-5-8(6-7)15(17)18;1-2-19-10(16)11(12,13)9(15)7-4-3-5-8(6-7)14(17)18/h1-2H;1H,2H3;3-6,9H,2H2,1H3;3-6,9,15H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?
ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne has a molecular weight of 1267.10 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne is sourced from PubChem (CID 162091490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).