1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate

C22H22FNO6 — CID 90480011

IUPAC1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate
SMILESCCOC(=O)/C=C/CC(c1ccc(F)cc1)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22FNO6/c1-3-30-20(25)6-4-5-19(15-7-11-17(23)12-8-15)21(22(26)29-2)16-9-13-18(14-10-16)24(27)28/h4,6-14,19,21H,3,5H2,1-2H3/b6-4+
InChIKeyXTBOPBLNACZUDE-GQCTYLIASA-N
MW415.42 g/mol
LogP4.28
Rot. Bonds9

About 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate

1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate (PubChem CID 90480011) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate
PubChem CID90480011
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate
SMILESCCOC(=O)/C=C/CC(c1ccc(F)cc1)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22FNO6/c1-3-30-20(25)6-4-5-19(15-7-11-17(23)12-8-15)21(22(26)29-2)16-9-13-18(14-10-16)24(27)28/h4,6-14,19,21H,3,5H2,1-2H3/b6-4+
InChIKeyXTBOPBLNACZUDE-GQCTYLIASA-N
XLogP4.28
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate
CID 124826684
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate (CID 90480011) is 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate is CCOC(=O)/C=C/CC(c1ccc(F)cc1)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate?
The InChIKey is XTBOPBLNACZUDE-GQCTYLIASA-N. The full InChI is InChI=1S/C22H22FNO6/c1-3-30-20(25)6-4-5-19(15-7-11-17(23)12-8-15)21(22(26)29-2)16-9-13-18(14-10-16)24(27)28/h4,6-14,19,21H,3,5H2,1-2H3/b6-4+.
What are the key properties of 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate?
1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate has a molecular weight of 415.42 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate is sourced from PubChem (CID 90480011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).