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

C18H17NO6 — CID 6214037

IUPAC(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H17NO6/c1-23-16-10-13(11-17(24-2)18(16)25-3)15(20)9-8-12-6-4-5-7-14(12)19(21)22/h4-11H,1-3H3/b9-8+
InChIKeyJLLXCSCZPKIRIF-CMDGGOBGSA-N
MW343.34 g/mol
LogP3.52
Rot. Bonds7

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

(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 6214037) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID6214037
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H17NO6/c1-23-16-10-13(11-17(24-2)18(16)25-3)15(20)9-8-12-6-4-5-7-14(12)19(21)22/h4-11H,1-3H3/b9-8+
InChIKeyJLLXCSCZPKIRIF-CMDGGOBGSA-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

(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
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
(E)-N-[5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 135360031
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
(E)-3-[2-(4-fluorophenyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118725330
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 6214037) is (E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of (E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JLLXCSCZPKIRIF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-16-10-13(11-17(24-2)18(16)25-3)15(20)9-8-12-6-4-5-7-14(12)19(21)22/h4-11H,1-3H3/b9-8+.
What are the key properties of (E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(2-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-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6214037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).