1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one

C18H18N2O6 — CID 2909255

IUPAC1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H18N2O6/c1-24-16-7-4-12(10-18(16)26-3)15(21)8-9-19-14-6-5-13(20(22)23)11-17(14)25-2/h4-11,19H,1-3H3
InChIKeyFMQITUGQSUMTJW-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.43
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one

1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one (PubChem CID 2909255) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
PubChem CID2909255
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H18N2O6/c1-24-16-7-4-12(10-18(16)26-3)15(21)8-9-19-14-6-5-13(20(22)23)11-17(14)25-2/h4-11,19H,1-3H3
InChIKeyFMQITUGQSUMTJW-UHFFFAOYSA-N
XLogP3.43
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 1370056
(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 5343902
1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909569
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2289698
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
CID 3130557
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one (CID 2909255) is 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one is COc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one?
The InChIKey is FMQITUGQSUMTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-24-16-7-4-12(10-18(16)26-3)15(21)8-9-19-14-6-5-13(20(22)23)11-17(14)25-2/h4-11,19H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one?
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one has a molecular weight of 358.35 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one is sourced from PubChem (CID 2909255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).