[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate

C18H15NO5 — CID 170059422

IUPAC[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate
SMILESC/C(=C\C(=O)c1ccccc1[N+](=O)[O-])OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H15NO5/c1-12-7-9-14(10-8-12)18(21)24-13(2)11-17(20)15-5-3-4-6-16(15)19(22)23/h3-11H,1-2H3/b13-11+
InChIKeyBSDHGYHLAXMCKH-ACCUITESSA-N
MW325.32 g/mol
LogP3.85
Rot. Bonds5

About [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate

[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate (PubChem CID 170059422) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate
PubChem CID170059422
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate
SMILESC/C(=C\C(=O)c1ccccc1[N+](=O)[O-])OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H15NO5/c1-12-7-9-14(10-8-12)18(21)24-13(2)11-17(20)15-5-3-4-6-16(15)19(22)23/h3-11H,1-2H3/b13-11+
InChIKeyBSDHGYHLAXMCKH-ACCUITESSA-N
XLogP3.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
3-anilino-1-(2-nitrophenyl)but-2-en-1-one
CID 75609464
[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate
CID 39920908
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
2-nitro-N'-(4-oxo-4-phenylbut-2-en-2-yl)benzohydrazide
CID 4213770
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
3-(methylamino)-1-(2-nitrophenyl)prop-2-en-1-one
CID 75609461

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate?
The IUPAC name of [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate (CID 170059422) is [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate?
The canonical SMILES for [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate is C/C(=C\C(=O)c1ccccc1[N+](=O)[O-])OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate?
The InChIKey is BSDHGYHLAXMCKH-ACCUITESSA-N. The full InChI is InChI=1S/C18H15NO5/c1-12-7-9-14(10-8-12)18(21)24-13(2)11-17(20)15-5-3-4-6-16(15)19(22)23/h3-11H,1-2H3/b13-11+.
What are the key properties of [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate?
[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate has a molecular weight of 325.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate is sourced from PubChem (CID 170059422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).