4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid

C19H18N2O3 — CID 143568660

IUPAC4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid
SMILESC=Cc1c(C)c(CC)nc(OCc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C19H18N2O3/c1-4-15-12(3)17(5-2)21-18(16(15)10-20)24-11-13-6-8-14(9-7-13)19(22)23/h4,6-9H,1,5,11H2,2-3H3,(H,22,23)
InChIKeyOOKQVGHUAIIQCL-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.74
Rot. Bonds6

About 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid

4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid (PubChem CID 143568660) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid
PubChem CID143568660
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid
SMILESC=Cc1c(C)c(CC)nc(OCc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C19H18N2O3/c1-4-15-12(3)17(5-2)21-18(16(15)10-20)24-11-13-6-8-14(9-7-13)19(22)23/h4,6-9H,1,5,11H2,2-3H3,(H,22,23)
InChIKeyOOKQVGHUAIIQCL-UHFFFAOYSA-N
XLogP3.74
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid
CID 57490634
4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid
CID 143568632
4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490623
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid
CID 24863494
4-[(4-amino-5-cyano-6-ethoxy-2-pyridinyl)amino]benzoic acid
CID 70924877
4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 23007756
4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490641
4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1009425
4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile
CID 123645378
4-[[(4-amino-5-cyano-6-ethoxypyridine-2-carbonyl)amino]methyl]benzoic acid
CID 66920940
4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 24863580

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid (CID 143568660) is 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid is C=Cc1c(C)c(CC)nc(OCc2ccc(C(=O)O)cc2)c1C#N.
What is the InChIKey of 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid?
The InChIKey is OOKQVGHUAIIQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-4-15-12(3)17(5-2)21-18(16(15)10-20)24-11-13-6-8-14(9-7-13)19(22)23/h4,6-9H,1,5,11H2,2-3H3,(H,22,23).
What are the key properties of 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid?
4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid is sourced from PubChem (CID 143568660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).