(E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid

C17H17NO4 — CID 82544204

IUPAC(E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid
SMILESCOc1cc(/C(C)=C/C(=O)O)cc(-c2ccncc2)c1OC
InChIInChI=1S/C17H17NO4/c1-11(8-16(19)20)13-9-14(12-4-6-18-7-5-12)17(22-3)15(10-13)21-2/h4-10H,1-3H3,(H,19,20)/b11-8+
InChIKeyWJHOJMMDGNGATR-DHZHZOJOSA-N
MW299.33 g/mol
LogP3.25
Rot. Bonds5

About (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid

(E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid (PubChem CID 82544204) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid
PubChem CID82544204
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid
SMILESCOc1cc(/C(C)=C/C(=O)O)cc(-c2ccncc2)c1OC
InChIInChI=1S/C17H17NO4/c1-11(8-16(19)20)13-9-14(12-4-6-18-7-5-12)17(22-3)15(10-13)21-2/h4-10H,1-3H3,(H,19,20)/b11-8+
InChIKeyWJHOJMMDGNGATR-DHZHZOJOSA-N
XLogP3.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
CID 110447040
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
pyridin-4-ylmethanol;3,4,5-trimethoxybenzoic acid;hydrochloride
CID 20833884
(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
CID 82544129
(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid
CID 125470550
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
[2-pyridin-4-yl-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 91140675
acetyl chloride;2,3-dimethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 87951473
1-(3,4-dimethoxy-5-quinolin-3-ylphenyl)ethanone
CID 110447723
methyl 3-pyridin-4-ylbut-2-enoate
CID 134690655
(Z)-3-isoquinolin-6-ylbut-2-enoic acid
CID 21092444
[1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 164611339

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid (CID 82544204) is (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid is COc1cc(/C(C)=C/C(=O)O)cc(-c2ccncc2)c1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid?
The InChIKey is WJHOJMMDGNGATR-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11(8-16(19)20)13-9-14(12-4-6-18-7-5-12)17(22-3)15(10-13)21-2/h4-10H,1-3H3,(H,19,20)/b11-8+.
What are the key properties of (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid?
(E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid is sourced from PubChem (CID 82544204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).