4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C28H22N2O5 — CID 126076164

IUPAC4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(OC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22N2O5/c1-3-6-21-13-19(14-22(16-29)27-30-23-7-4-5-8-24(23)35-27)15-25(33-2)26(21)34-17-18-9-11-20(12-10-18)28(31)32/h3-5,7-15H,1,6,17H2,2H3,(H,31,32)/b22-14+
InChIKeyAFUGMXBURYOYNX-HYARGMPZSA-N
MW466.49 g/mol
LogP5.91
Rot. Bonds9

About 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126076164) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
PubChem CID126076164
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(OC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22N2O5/c1-3-6-21-13-19(14-22(16-29)27-30-23-7-4-5-8-24(23)35-27)15-25(33-2)26(21)34-17-18-9-11-20(12-10-18)28(31)32/h3-5,7-15H,1,6,17H2,2H3,(H,31,32)/b22-14+
InChIKeyAFUGMXBURYOYNX-HYARGMPZSA-N
XLogP5.91
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126073208
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
CID 126077959
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
4-[[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126406790
4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126394589
4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076568
2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
CID 3933516
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126050233
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126076164) is 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(OC)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The InChIKey is AFUGMXBURYOYNX-HYARGMPZSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-3-6-21-13-19(14-22(16-29)27-30-23-7-4-5-8-24(23)35-27)15-25(33-2)26(21)34-17-18-9-11-20(12-10-18)28(31)32/h3-5,7-15H,1,6,17H2,2H3,(H,31,32)/b22-14+.
What are the key properties of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 466.49 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126076164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).