4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid

C25H20N2O4S — CID 143568632

IUPAC4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid
SMILESC=C/C=C(\S)c1cc(-c2ccc(OC)cc2)c(C#N)c(OCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H20N2O4S/c1-3-4-23(32)22-13-20(17-9-11-19(30-2)12-10-17)21(14-26)24(27-22)31-15-16-5-7-18(8-6-16)25(28)29/h3-13,32H,1,15H2,2H3,(H,28,29)/b23-4-
InChIKeyPZMUEYZGKFHVDP-WVHIBCRRSA-N
MW444.51 g/mol
LogP5.36
Rot. Bonds8

About 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid

4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 143568632) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID143568632
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid
SMILESC=C/C=C(\S)c1cc(-c2ccc(OC)cc2)c(C#N)c(OCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H20N2O4S/c1-3-4-23(32)22-13-20(17-9-11-19(30-2)12-10-17)21(14-26)24(27-22)31-15-16-5-7-18(8-6-16)25(28)29/h3-13,32H,1,15H2,2H3,(H,28,29)/b23-4-
InChIKeyPZMUEYZGKFHVDP-WVHIBCRRSA-N
XLogP5.36
TPSA92.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490641
4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid
CID 143568660
5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 143568709
2-[(4-methoxyphenyl)methoxy]-4,6-dimethylpyridine-3-carbonitrile
CID 61177256
2-(4-cyanophenoxy)-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
CID 143568670
4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490623
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid
CID 57490634
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-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
3-[(4-methoxyphenyl)methoxy]pyridazine-4-carbonitrile
CID 80509914

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid (CID 143568632) is 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid is C=C/C=C(\S)c1cc(-c2ccc(OC)cc2)c(C#N)c(OCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is PZMUEYZGKFHVDP-WVHIBCRRSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-3-4-23(32)22-13-20(17-9-11-19(30-2)12-10-17)21(14-26)24(27-22)31-15-16-5-7-18(8-6-16)25(28)29/h3-13,32H,1,15H2,2H3,(H,28,29)/b23-4-.
What are the key properties of 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 444.51 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 143568632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).