1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one

C17H16N2O4 — CID 2851012

IUPAC1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C17H16N2O4/c1-12-11-14(19(21)22)5-8-16(12)18-10-9-17(20)13-3-6-15(23-2)7-4-13/h3-11,18H,1-2H3
InChIKeyBBERUYRNESQWMA-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one

1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one (PubChem CID 2851012) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
PubChem CID2851012
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C17H16N2O4/c1-12-11-14(19(21)22)5-8-16(12)18-10-9-17(20)13-3-6-15(23-2)7-4-13/h3-11,18H,1-2H3
InChIKeyBBERUYRNESQWMA-UHFFFAOYSA-N
XLogP3.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.72
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)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
CID 2246969
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
3-(5-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 799053
3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
CID 3130557
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one (CID 2851012) is 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one is COc1ccc(C(=O)C=CNc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one?
The InChIKey is BBERUYRNESQWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-12-11-14(19(21)22)5-8-16(12)18-10-9-17(20)13-3-6-15(23-2)7-4-13/h3-11,18H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one?
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one has a molecular weight of 312.33 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one is sourced from PubChem (CID 2851012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).