5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid

C20H21NO7 — CID 75397612

IUPAC5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(C(=O)O)c1
InChIInChI=1S/C20H21NO7/c1-5-28-20(24)13-10-14(19(22)23)15(21-11-13)7-6-12-8-16(25-2)18(27-4)17(9-12)26-3/h6-11H,5H2,1-4H3,(H,22,23)/b7-6+
InChIKeyYCNUZAYTMHWNKG-VOTSOKGWSA-N
MW387.39 g/mol
LogP3.15
Rot. Bonds8

About 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid

5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid (PubChem CID 75397612) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid
PubChem CID75397612
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(C(=O)O)c1
InChIInChI=1S/C20H21NO7/c1-5-28-20(24)13-10-14(19(22)23)15(21-11-13)7-6-12-8-16(25-2)18(27-4)17(9-12)26-3/h6-11H,5H2,1-4H3,(H,22,23)/b7-6+
InChIKeyYCNUZAYTMHWNKG-VOTSOKGWSA-N
XLogP3.15
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethoxycarbonyl-3-methoxypyridine-2-carboxylic acid
CID 22923766
ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate
CID 22557861
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 91641963
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
CID 134840872
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
diethyl 2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]furan-3,4-dicarboxylate
CID 108762104
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
ethyl 3-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]pyrazine-2-carboxylate;hydrochloride
CID 175256072
ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
CID 108761416

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid (CID 75397612) is 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid is CCOC(=O)c1cnc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(C(=O)O)c1.
What is the InChIKey of 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid?
The InChIKey is YCNUZAYTMHWNKG-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H21NO7/c1-5-28-20(24)13-10-14(19(22)23)15(21-11-13)7-6-12-8-16(25-2)18(27-4)17(9-12)26-3/h6-11H,5H2,1-4H3,(H,22,23)/b7-6+.
What are the key properties of 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid?
5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid has a molecular weight of 387.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 75397612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).