2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

C24H18N2O5 — CID 57271280

IUPAC2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C24H18N2O5/c1-30-18-10-7-16(8-11-18)23(27)19(13-15-5-3-2-4-6-15)22(24(28)29)17-9-12-20-21(14-17)26-31-25-20/h2-12,14H,13H2,1H3,(H,28,29)
InChIKeyMABXSKVFKLWQHT-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.20
Rot. Bonds7

About 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 57271280) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID57271280
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C24H18N2O5/c1-30-18-10-7-16(8-11-18)23(27)19(13-15-5-3-2-4-6-15)22(24(28)29)17-9-12-20-21(14-17)26-31-25-20/h2-12,14H,13H2,1H3,(H,28,29)
InChIKeyMABXSKVFKLWQHT-UHFFFAOYSA-N
XLogP4.20
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid
CID 57106647
2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57248883
2-(2,1,3-benzoxadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57113090
2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
CID 57196459
(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 10763625
2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid
CID 57275640
sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate
CID 23705838
2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
CID 57268203
2-(2,1,3-benzothiadiazol-5-yl)-4-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 57029444
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 57271280) is 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2ccc3nonc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is MABXSKVFKLWQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-30-18-10-7-16(8-11-18)23(27)19(13-15-5-3-2-4-6-15)22(24(28)29)17-9-12-20-21(14-17)26-31-25-20/h2-12,14H,13H2,1H3,(H,28,29).
What are the key properties of 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 414.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57271280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).