2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid

C31H24N2O6 — CID 57106647

IUPAC2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc(OCc3ccccc3)cc2)=C(C(=O)O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C31H24N2O6/c1-37-24-14-9-22(10-15-24)30(34)26(29(31(35)36)23-11-16-27-28(18-23)33-39-32-27)17-20-7-12-25(13-8-20)38-19-21-5-3-2-4-6-21/h2-16,18H,17,19H2,1H3,(H,35,36)
InChIKeyFKHSQNPHDNJSRY-UHFFFAOYSA-N
MW520.54 g/mol
LogP5.77
Rot. Bonds10

About 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid

2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid (PubChem CID 57106647) has the molecular formula C31H24N2O6 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid
PubChem CID57106647
Molecular FormulaC31H24N2O6
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC Name2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccc(OCc3ccccc3)cc2)=C(C(=O)O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C31H24N2O6/c1-37-24-14-9-22(10-15-24)30(34)26(29(31(35)36)23-11-16-27-28(18-23)33-39-32-27)17-20-7-12-25(13-8-20)38-19-21-5-3-2-4-6-21/h2-16,18H,17,19H2,1H3,(H,35,36)
InChIKeyFKHSQNPHDNJSRY-UHFFFAOYSA-N
XLogP5.77
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57271280
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)-4-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
CID 57196459
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-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56992215
(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
2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-nitrophenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 56981563
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
CID 57268203
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate
CID 23705841
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid (CID 57106647) is 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid is COc1ccc(C(=O)C(Cc2ccc(OCc3ccccc3)cc2)=C(C(=O)O)c2ccc3nonc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid?
The InChIKey is FKHSQNPHDNJSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O6/c1-37-24-14-9-22(10-15-24)30(34)26(29(31(35)36)23-11-16-27-28(18-23)33-39-32-27)17-20-7-12-25(13-8-20)38-19-21-5-3-2-4-6-21/h2-16,18H,17,19H2,1H3,(H,35,36).
What are the key properties of 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid?
2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid has a molecular weight of 520.54 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid is sourced from PubChem (CID 57106647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).