(E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one

C18H19NO3 — CID 75395980

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
SMILESCCc1cnccc1C(=O)/C=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H19NO3/c1-4-14-12-19-8-7-17(14)18(20)6-5-13-9-15(21-2)11-16(10-13)22-3/h5-12H,4H2,1-3H3/b6-5+
InChIKeyBVEYUJCJELVDFB-AATRIKPKSA-N
MW297.35 g/mol
LogP3.56
Rot. Bonds6

About (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one (PubChem CID 75395980) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
PubChem CID75395980
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
SMILESCCc1cnccc1C(=O)/C=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H19NO3/c1-4-14-12-19-8-7-17(14)18(20)6-5-13-9-15(21-2)11-16(10-13)22-3/h5-12H,4H2,1-3H3/b6-5+
InChIKeyBVEYUJCJELVDFB-AATRIKPKSA-N
XLogP3.56
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-ethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
CID 75395982
(E)-3-(3,5-dimethoxyphenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034073
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 27819445
(E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide
CID 75380093
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
(E)-1-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6366746
(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 53472962
(E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one;hydrochloride
CID 6446753
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
(E)-3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 57391893
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one (CID 75395980) is (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one is CCc1cnccc1C(=O)/C=C/c1cc(OC)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one?
The InChIKey is BVEYUJCJELVDFB-AATRIKPKSA-N. The full InChI is InChI=1S/C18H19NO3/c1-4-14-12-19-8-7-17(14)18(20)6-5-13-9-15(21-2)11-16(10-13)22-3/h5-12H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one has a molecular weight of 297.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 75395980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).