4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid

C25H18N2O5 — CID 126073208

IUPAC4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H18N2O5/c1-30-23-13-17(12-19(14-26)24-27-20-4-2-3-5-21(20)32-24)8-11-22(23)31-15-16-6-9-18(10-7-16)25(28)29/h2-13H,15H2,1H3,(H,28,29)/b19-12+
InChIKeyMLGMGNZUHNKYCM-XDHOZWIPSA-N
MW426.43 g/mol
LogP5.18
Rot. Bonds7

About 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126073208) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID126073208
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H18N2O5/c1-30-23-13-17(12-19(14-26)24-27-20-4-2-3-5-21(20)32-24)8-11-22(23)31-15-16-6-9-18(10-7-16)25(28)29/h2-13H,15H2,1H3,(H,28,29)/b19-12+
InChIKeyMLGMGNZUHNKYCM-XDHOZWIPSA-N
XLogP5.18
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
CID 126077959
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076164
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 4634835
methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate
CID 4875020
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 42335660
2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2893371
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 126073208) is 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C(\C#N)c2nc3ccccc3o2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is MLGMGNZUHNKYCM-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-30-23-13-17(12-19(14-26)24-27-20-4-2-3-5-21(20)32-24)8-11-22(23)31-15-16-6-9-18(10-7-16)25(28)29/h2-13H,15H2,1H3,(H,28,29)/b19-12+.
What are the key properties of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 426.43 g/mol, XLogP of 5.18, 7 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-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126073208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).