[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate

C19H14N2O8 — CID 21160620

IUPAC[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate
SMILESCC(=O)/C(C(=O)c1ccc([N+](=O)[O-])cc1)=C(\C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O8/c1-11(22)17(18(23)13-3-7-15(8-4-13)20(25)26)12(2)29-19(24)14-5-9-16(10-6-14)21(27)28/h3-10H,1-2H3/b17-12-
InChIKeyTWYMNMMKGZRNSY-ATVHPVEESA-N
MW398.33 g/mol
LogP3.41
Rot. Bonds7

About [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate

[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate (PubChem CID 21160620) has the molecular formula C19H14N2O8 and a molecular weight of 398.33 g/mol. Its IUPAC name is [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate
PubChem CID21160620
Molecular FormulaC19H14N2O8
Molecular Weight398.33 g/mol
Exact Mass398.08
IUPAC Name[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate
SMILESCC(=O)/C(C(=O)c1ccc([N+](=O)[O-])cc1)=C(\C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O8/c1-11(22)17(18(23)13-3-7-15(8-4-13)20(25)26)12(2)29-19(24)14-5-9-16(10-6-14)21(27)28/h3-10H,1-2H3/b17-12-
InChIKeyTWYMNMMKGZRNSY-ATVHPVEESA-N
XLogP3.41
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
CID 118967919
trimethylsilyl 4-nitrobenzoate
CID 12579305
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
acetyloxymethyl 4-nitrobenzoate
CID 141015778
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
2-oxobutyl 4-nitrobenzoate
CID 121296257
[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685832
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate?
The IUPAC name of [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate (CID 21160620) is [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate is CC(=O)/C(C(=O)c1ccc([N+](=O)[O-])cc1)=C(\C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate?
The InChIKey is TWYMNMMKGZRNSY-ATVHPVEESA-N. The full InChI is InChI=1S/C19H14N2O8/c1-11(22)17(18(23)13-3-7-15(8-4-13)20(25)26)12(2)29-19(24)14-5-9-16(10-6-14)21(27)28/h3-10H,1-2H3/b17-12-.
What are the key properties of [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate?
[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate has a molecular weight of 398.33 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 21160620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).