1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione

C32H26O2 — CID 67848404

IUPAC1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione
SMILESC=CCc1ccc(-c2ccc(C(=O)C(=O)c3ccc(-c4ccc(CC=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H26O2/c1-3-5-23-7-11-25(12-8-23)27-15-19-29(20-16-27)31(33)32(34)30-21-17-28(18-22-30)26-13-9-24(6-4-2)10-14-26/h3-4,7-22H,1-2,5-6H2
InChIKeyOBTCZAIBPBBQLF-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.54
Rot. Bonds9

About 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione

1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione (PubChem CID 67848404) has the molecular formula C32H26O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione
PubChem CID67848404
Molecular FormulaC32H26O2
Molecular Weight442.56 g/mol
Exact Mass442.19
IUPAC Name1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione
SMILESC=CCc1ccc(-c2ccc(C(=O)C(=O)c3ccc(-c4ccc(CC=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H26O2/c1-3-5-23-7-11-25(12-8-23)27-15-19-29(20-16-27)31(33)32(34)30-21-17-28(18-22-30)26-13-9-24(6-4-2)10-14-26/h3-4,7-22H,1-2,5-6H2
InChIKeyOBTCZAIBPBBQLF-UHFFFAOYSA-N
XLogP7.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate
CID 174815878
fluoro 4-prop-2-enylbenzoate
CID 20652812
3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
CID 67697446
N-ethyl-4-prop-2-enylbenzamide
CID 137333139
4-[4-(4-prop-2-enylphenyl)phenyl]aniline
CID 123704346
4-prop-2-enyl-N-(4-prop-2-enylphenyl)-N-[4-[4-(4-prop-2-enyl-N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline
CID 58113467
4-prop-2-enylbenzenecarboximidamide
CID 67813760
(2-hydroxyphenyl) 4-prop-2-enylbenzoate
CID 67917162
methane;1-methyl-4-prop-2-enylbenzene
CID 165001357
bis(4-prop-2-enylphenyl) (Z)-but-2-enedioate
CID 67944878
1-N',2-N'-bis(4-prop-2-enylphenyl)ethanedihydrazide
CID 138619870
(4-prop-2-enylphenyl)phosphonic acid
CID 67861576

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione (CID 67848404) is 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione is C=CCc1ccc(-c2ccc(C(=O)C(=O)c3ccc(-c4ccc(CC=C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione?
The InChIKey is OBTCZAIBPBBQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O2/c1-3-5-23-7-11-25(12-8-23)27-15-19-29(20-16-27)31(33)32(34)30-21-17-28(18-22-30)26-13-9-24(6-4-2)10-14-26/h3-4,7-22H,1-2,5-6H2.
What are the key properties of 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione?
1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione has a molecular weight of 442.56 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 67848404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).