ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate

C19H21NO4 — CID 142201344

IUPACethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccnc(-c2cc(OC)c(C)c(OC)c2)c1
InChIInChI=1S/C19H21NO4/c1-5-24-19(21)7-6-14-8-9-20-16(10-14)15-11-17(22-3)13(2)18(12-15)23-4/h6-12H,5H2,1-4H3/b7-6+
InChIKeyIIDNTZILONUGPA-VOTSOKGWSA-N
MW327.38 g/mol
LogP3.65
Rot. Bonds6

About ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate

ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate (PubChem CID 142201344) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate
PubChem CID142201344
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccnc(-c2cc(OC)c(C)c(OC)c2)c1
InChIInChI=1S/C19H21NO4/c1-5-24-19(21)7-6-14-8-9-20-16(10-14)15-11-17(22-3)13(2)18(12-15)23-4/h6-12H,5H2,1-4H3/b7-6+
InChIKeyIIDNTZILONUGPA-VOTSOKGWSA-N
XLogP3.65
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-((2,4-Dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-2,3'-bipyridine
CID 5310985
4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-pyridine
CID 11957947
1-[3-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-propyl]-pyridinium
CID 16682426
3-(2,4,6-Trimethoxybenzylidene)anabaseine
CID 11595246
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 25128776
3-(2,4-Dimethoxybenzyl)-3,4,5,6-tetrahydro-2,3'-bipyridine
CID 46907472
(E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 118491240
(E)-3-(3,5-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 118491258
5-[4-[(Dimethylamino)methyl]-3,5-dimethoxyphenyl]-7-methyl-1,7-naphthyridin-8-one
CID 127051726
7-(Pyridin-3-yl) coumarin
CID 137662301
3,4-Dimethyl-7-(pyridin-2-ylmethoxy)-chromen-2-one
CID 15066881
Coumarin, 7-methoxy-4-(4-pyridyl)-
CID 13295

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate (CID 142201344) is ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccnc(-c2cc(OC)c(C)c(OC)c2)c1.
What is the InChIKey of ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate?
The InChIKey is IIDNTZILONUGPA-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H21NO4/c1-5-24-19(21)7-6-14-8-9-20-16(10-14)15-11-17(22-3)13(2)18(12-15)23-4/h6-12H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate?
ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate has a molecular weight of 327.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 142201344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).