2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

C27H22N2O7 — CID 57248883

IUPAC2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1ccc(CC(C(=O)c2ccc(OC)cc2)=C(C(=O)O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C27H22N2O7/c1-3-35-27(33)18-6-4-16(5-7-18)14-21(25(30)17-8-11-20(34-2)12-9-17)24(26(31)32)19-10-13-22-23(15-19)29-36-28-22/h4-13,15H,3,14H2,1-2H3,(H,31,32)
InChIKeyWPPAQZGPWKFCTQ-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.37
Rot. Bonds9

About 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 57248883) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID57248883
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1ccc(CC(C(=O)c2ccc(OC)cc2)=C(C(=O)O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C27H22N2O7/c1-3-35-27(33)18-6-4-16(5-7-18)14-21(25(30)17-8-11-20(34-2)12-9-17)24(26(31)32)19-10-13-22-23(15-19)29-36-28-22/h4-13,15H,3,14H2,1-2H3,(H,31,32)
InChIKeyWPPAQZGPWKFCTQ-UHFFFAOYSA-N
XLogP4.37
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
CID 57196459
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-[[3-(dimethylamino)phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57113090
2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid
CID 57275640
(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 10763625
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
CID 57268203
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
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225
3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54143604

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 57248883) is 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is CCOC(=O)c1ccc(CC(C(=O)c2ccc(OC)cc2)=C(C(=O)O)c2ccc3nonc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is WPPAQZGPWKFCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-3-35-27(33)18-6-4-16(5-7-18)14-21(25(30)17-8-11-20(34-2)12-9-17)24(26(31)32)19-10-13-22-23(15-19)29-36-28-22/h4-13,15H,3,14H2,1-2H3,(H,31,32).
What are the key properties of 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid?
2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 486.48 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57248883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).