(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one

C20H21NO7 — CID 53330139

IUPAC(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO7/c1-12(22)15(8-13-6-7-17(25-2)16(9-13)21(23)24)14-10-18(26-3)20(28-5)19(11-14)27-4/h6-11H,1-5H3/b15-8-
InChIKeyPSWSBJXNKVHOBP-NVNXTCNLSA-N
MW387.39 g/mol
LogP3.76
Rot. Bonds8

About (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one

(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one (PubChem CID 53330139) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
PubChem CID53330139
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO7/c1-12(22)15(8-13-6-7-17(25-2)16(9-13)21(23)24)14-10-18(26-3)20(28-5)19(11-14)27-4/h6-11H,1-5H3/b15-8-
InChIKeyPSWSBJXNKVHOBP-NVNXTCNLSA-N
XLogP3.76
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329968
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
4-methoxy-3-nitrobenzaldehyde
CID 700608
N,N-diethyl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-enamide
CID 78015760
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one (CID 53330139) is (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one is COc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The InChIKey is PSWSBJXNKVHOBP-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H21NO7/c1-12(22)15(8-13-6-7-17(25-2)16(9-13)21(23)24)14-10-18(26-3)20(28-5)19(11-14)27-4/h6-11H,1-5H3/b15-8-.
What are the key properties of (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one has a molecular weight of 387.39 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 53330139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).