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

C24H15BrN2O4 — CID 126077959

IUPAC4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1nc2ccccc2o1
InChIInChI=1S/C24H15BrN2O4/c25-19-12-16(11-18(13-26)23-27-20-3-1-2-4-22(20)31-23)7-10-21(19)30-14-15-5-8-17(9-6-15)24(28)29/h1-12H,14H2,(H,28,29)/b18-11+
InChIKeyKIWMHDBSOGVNPE-WOJGMQOQSA-N
MW475.30 g/mol
LogP5.93
Rot. Bonds6

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

4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid (PubChem CID 126077959) has the molecular formula C24H15BrN2O4 and a molecular weight of 475.30 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
PubChem CID126077959
Molecular FormulaC24H15BrN2O4
Molecular Weight475.30 g/mol
Exact Mass474.02
IUPAC Name4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1nc2ccccc2o1
InChIInChI=1S/C24H15BrN2O4/c25-19-12-16(11-18(13-26)23-27-20-3-1-2-4-22(20)31-23)7-10-21(19)30-14-15-5-8-17(9-6-15)24(28)29/h1-12H,14H2,(H,28,29)/b18-11+
InChIKeyKIWMHDBSOGVNPE-WOJGMQOQSA-N
XLogP5.93
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.30
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromophenoxy]methyl]benzoic acid with MolForge

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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-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076164
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dibromophenoxy]methyl]benzoic acid
CID 126072819
3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3913503
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126050233
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126227665
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126046114
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid (CID 126077959) is 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid is N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1nc2ccccc2o1.
What is the InChIKey of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid?
The InChIKey is KIWMHDBSOGVNPE-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H15BrN2O4/c25-19-12-16(11-18(13-26)23-27-20-3-1-2-4-22(20)31-23)7-10-21(19)30-14-15-5-8-17(9-6-15)24(28)29/h1-12H,14H2,(H,28,29)/b18-11+.
What are the key properties of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid has a molecular weight of 475.30 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126077959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).