(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one

C19H20N2O3 — CID 139030214

IUPAC(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O3/c1-19(2,3)15-6-4-14(5-7-15)18(22)12-13-20-16-8-10-17(11-9-16)21(23)24/h4-13,20H,1-3H3/b13-12+
InChIKeyWPUXFANPJCLQPV-OUKQBFOZSA-N
MW324.38 g/mol
LogP4.70
Rot. Bonds5

About (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one

(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one (PubChem CID 139030214) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
PubChem CID139030214
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O3/c1-19(2,3)15-6-4-14(5-7-15)18(22)12-13-20-16-8-10-17(11-9-16)21(23)24/h4-13,20H,1-3H3/b13-12+
InChIKeyWPUXFANPJCLQPV-OUKQBFOZSA-N
XLogP4.70
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one (CID 139030214) is (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one?
The InChIKey is WPUXFANPJCLQPV-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2,3)15-6-4-14(5-7-15)18(22)12-13-20-16-8-10-17(11-9-16)21(23)24/h4-13,20H,1-3H3/b13-12+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one?
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one is sourced from PubChem (CID 139030214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).