(E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H21NO7 — CID 10157011

IUPAC(E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO7/c1-12(8-13-6-7-16(25-2)15(9-13)21(23)24)19(22)14-10-17(26-3)20(28-5)18(11-14)27-4/h6-11H,1-5H3/b12-8+
InChIKeyPTXFUOFGDDVWNW-XYOKQWHBSA-N
MW387.39 g/mol
LogP3.92
Rot. Bonds8

About (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10157011) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10157011
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name(E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO7/c1-12(8-13-6-7-16(25-2)15(9-13)21(23)24)19(22)14-10-17(26-3)20(28-5)18(11-14)27-4/h6-11H,1-5H3/b12-8+
InChIKeyPTXFUOFGDDVWNW-XYOKQWHBSA-N
XLogP3.92
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 ≤ 53.92
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 10157011) is (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-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)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is PTXFUOFGDDVWNW-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H21NO7/c1-12(8-13-6-7-16(25-2)15(9-13)21(23)24)19(22)14-10-17(26-3)20(28-5)18(11-14)27-4/h6-11H,1-5H3/b12-8+.
What are the key properties of (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 387.39 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10157011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).