oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid

C46H52O12 — CID 139116835

IUPACoxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C(O)c1ccc(C(=C(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H20O8.4C4H8O/c31-27(32)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)28(33)34)26(19-5-13-23(14-6-19)29(35)36)20-7-15-24(16-8-20)30(37)38;4*1-2-4-5-3-1/h1-16H,(H,31,32)(H,33,34)(H,35,36)(H,37,38);4*1-4H2
InChIKeyIJPMTRODZLMFHP-UHFFFAOYSA-N
MW796.91 g/mol
LogP8.67
Rot. Bonds8

About oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid

oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid (PubChem CID 139116835) has the molecular formula C46H52O12 and a molecular weight of 796.91 g/mol. Its IUPAC name is oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Nameoxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid
PubChem CID139116835
Molecular FormulaC46H52O12
Molecular Weight796.91 g/mol
Exact Mass796.35
IUPAC Nameoxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C(O)c1ccc(C(=C(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H20O8.4C4H8O/c31-27(32)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)28(33)34)26(19-5-13-23(14-6-19)29(35)36)20-7-15-24(16-8-20)30(37)38;4*1-2-4-5-3-1/h1-16H,(H,31,32)(H,33,34)(H,35,36)(H,37,38);4*1-4H2
InChIKeyIJPMTRODZLMFHP-UHFFFAOYSA-N
XLogP8.67
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.91
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Tris(4-carboxyphenyl)benzene
CID 10694305
Tetrakis(4-carboxyphenyl)methane
CID 15501836
4,4'-(1,2-Diphenylethene-1,2-diyl)dibenzoic acid
CID 76468768
Ramizol
CID 53240412
4,4'-(1,2-Diphenyl-1,2-ethenediyl)bis[benzoic acid]
CID 56942425
4-(1,2,2-Triphenylvinyl)benzoic Acid
CID 85750619
5',5''-Bis(4-carboxyphenyl)-[1,1':3',1'':3'',1'''-quaterphenyl]-4,4'''-dicarboxylic acid
CID 90005579
Tetrakis(4-carboxyphenyl)ethylene
CID 101553689
5',5'''-Bis(4-carboxyphenyl)-5''-(4,4''-dicarboxy-[1,1':3',1''-terphenyl]-5'-yl)-[1,1':3',1'':3'',1''':3''',1''''-quinquephenyl]-4,4''''-dicarboxylic acid
CID 101966743
[1,1'-Biphenyl]-4-carboxylic acid, 4'-[1,2,2-tris(4'-carboxy[1,1'-biphenyl]-4-yl)ethenyl]-
CID 102359058
4,4'-(2,2-Diphenylethene-1,1-diyl)dibenzoic acid
CID 102366016
1,1,2,2-Tetrakis(4-(4-carboxyphenyl)phenyl) ethane
CID 123995645

Frequently Asked Questions

What is the IUPAC name of oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid?
The IUPAC name of oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid (CID 139116835) is oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C(O)c1ccc(C(=C(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid?
The InChIKey is IJPMTRODZLMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O8.4C4H8O/c31-27(32)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)28(33)34)26(19-5-13-23(14-6-19)29(35)36)20-7-15-24(16-8-20)30(37)38;4*1-2-4-5-3-1/h1-16H,(H,31,32)(H,33,34)(H,35,36)(H,37,38);4*1-4H2.
What are the key properties of oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid?
oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid has a molecular weight of 796.91 g/mol, XLogP of 8.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;4-[1,2,2-tris(4-carboxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 139116835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).