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

C16H14N2O5 — CID 18797693

IUPAC(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1cnc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H14N2O5/c1-22-15-9-12(17-10-16(15)23-2)5-8-14(19)11-3-6-13(7-4-11)18(20)21/h3-10H,1-2H3/b8-5+
InChIKeyUKCMPYBKXPYJLR-VMPITWQZSA-N
MW314.30 g/mol
LogP2.90
Rot. Bonds6

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

(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 18797693) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID18797693
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1cnc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H14N2O5/c1-22-15-9-12(17-10-16(15)23-2)5-8-14(19)11-3-6-13(7-4-11)18(20)21/h3-10H,1-2H3/b8-5+
InChIKeyUKCMPYBKXPYJLR-VMPITWQZSA-N
XLogP2.90
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 18797693) is (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one is COc1cnc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is UKCMPYBKXPYJLR-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-22-15-9-12(17-10-16(15)23-2)5-8-14(19)11-3-6-13(7-4-11)18(20)21/h3-10H,1-2H3/b8-5+.
What are the key properties of (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 314.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-pyridinyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 18797693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).