(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one

C19H20N2O4 — CID 91872179

IUPAC(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one
SMILESCOC(C)(C)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C19H20N2O4/c1-19(2,25-3)18(20-15-7-5-4-6-8-15)13-17(22)14-9-11-16(12-10-14)21(23)24/h4-13,20H,1-3H3/b18-13-
InChIKeyNJFUQYKOJBVKEH-AQTBWJFISA-N
MW340.38 g/mol
LogP4.20
Rot. Bonds7

About (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one

(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one (PubChem CID 91872179) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one
PubChem CID91872179
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one
SMILESCOC(C)(C)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C19H20N2O4/c1-19(2,25-3)18(20-15-7-5-4-6-8-15)13-17(22)14-9-11-16(12-10-14)21(23)24/h4-13,20H,1-3H3/b18-13-
InChIKeyNJFUQYKOJBVKEH-AQTBWJFISA-N
XLogP4.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-anilino-4-methoxy-4-methyl-1-phenylpent-2-en-1-one
CID 91872186
methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 2208554
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
[(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate
CID 18530201
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
3-hydroxy-3-(4-nitrophenyl)-2-nitroso-N-phenylprop-2-enamide
CID 135510390
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434
2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
CID 14638683

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one?
The IUPAC name of (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one (CID 91872179) is (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one.
What is the SMILES notation for (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one?
The canonical SMILES for (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one is COC(C)(C)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1.
What is the InChIKey of (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one?
The InChIKey is NJFUQYKOJBVKEH-AQTBWJFISA-N. The full InChI is InChI=1S/C19H20N2O4/c1-19(2,25-3)18(20-15-7-5-4-6-8-15)13-17(22)14-9-11-16(12-10-14)21(23)24/h4-13,20H,1-3H3/b18-13-.
What are the key properties of (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one?
(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one has a molecular weight of 340.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one is sourced from PubChem (CID 91872179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).