ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate

C26H30F4N2O6 — CID 159062943

IUPACethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate
SMILESCCOC(=O)C(CC=C(F)F)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(CCC(F)F)c1ccc(N)cc1
InChIInChI=1S/C13H13F2NO4.C13H17F2NO2/c1-2-20-13(17)11(7-8-12(14)15)9-3-5-10(6-4-9)16(18)19;1-2-18-13(17)11(7-8-12(14)15)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3;3-6,11-12H,2,7-8,16H2,1H3
InChIKeyJYRWOJIKBFCHLE-UHFFFAOYSA-N
MW542.53 g/mol
LogP6.37
Rot. Bonds12

About ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate

ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate (PubChem CID 159062943) has the molecular formula C26H30F4N2O6 and a molecular weight of 542.53 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate
PubChem CID159062943
Molecular FormulaC26H30F4N2O6
Molecular Weight542.53 g/mol
Exact Mass542.20
IUPAC Nameethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate
SMILESCCOC(=O)C(CC=C(F)F)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(CCC(F)F)c1ccc(N)cc1
InChIInChI=1S/C13H13F2NO4.C13H17F2NO2/c1-2-20-13(17)11(7-8-12(14)15)9-3-5-10(6-4-9)16(18)19;1-2-18-13(17)11(7-8-12(14)15)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3;3-6,11-12H,2,7-8,16H2,1H3
InChIKeyJYRWOJIKBFCHLE-UHFFFAOYSA-N
XLogP6.37
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate
CID 10318880
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
CID 141412342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate?
The IUPAC name of ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate (CID 159062943) is ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate is CCOC(=O)C(CC=C(F)F)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(CCC(F)F)c1ccc(N)cc1.
What is the InChIKey of ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate?
The InChIKey is JYRWOJIKBFCHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4.C13H17F2NO2/c1-2-20-13(17)11(7-8-12(14)15)9-3-5-10(6-4-9)16(18)19;1-2-18-13(17)11(7-8-12(14)15)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3;3-6,11-12H,2,7-8,16H2,1H3.
What are the key properties of ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate?
ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate has a molecular weight of 542.53 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminophenyl)-5,5-difluoropentanoate;ethyl 5,5-difluoro-2-(4-nitrophenyl)pent-4-enoate is sourced from PubChem (CID 159062943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).