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

C18H17NO6 — CID 6242748

IUPAC(E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C18H17NO6/c1-23-16-10-13(11-17(24-2)18(16)25-3)15(20)9-6-12-4-7-14(8-5-12)19(21)22/h4-11H,1-3H3/b9-6+
InChIKeyPGLMCDFGQNAYCR-RMKNXTFCSA-N
MW343.34 g/mol
LogP3.52
Rot. Bonds7

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

(E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 6242748) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID6242748
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C18H17NO6/c1-23-16-10-13(11-17(24-2)18(16)25-3)15(20)9-6-12-4-7-14(8-5-12)19(21)22/h4-11H,1-3H3/b9-6+
InChIKeyPGLMCDFGQNAYCR-RMKNXTFCSA-N
XLogP3.52
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-Methoxy-4'-nitrobenzophenone
CID 347772
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5341256
1-(3-Nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5346492
7,8-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 5417895
(E)-3-(3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5730821
(2E)-3-(3-nitrophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5834620
(3-Amino-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 9973110
(E)-3-(4-nitrophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 9974713
(E)-3-(4-Methoxy-3-nitro-phenyl)-2-methyl-1-(3,4,5-trimethoxy-phenyl)-propenone
CID 10157011
(E)-3-(3-amino-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10286758
(2E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10615085
(2-Aminophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10880697

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 6242748) is (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is PGLMCDFGQNAYCR-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-16-10-13(11-17(24-2)18(16)25-3)15(20)9-6-12-4-7-14(8-5-12)19(21)22/h4-11H,1-3H3/b9-6+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 343.34 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6242748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).