diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate

C26H20O4 — CID 69344800

IUPACdiphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESO=C(Oc1ccccc1)C1(C(=O)Oc2ccccc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C26H20O4/c27-24(29-22-12-6-2-7-13-22)26(25(28)30-23-14-8-3-9-15-23)18-16-21(17-19-26)20-10-4-1-5-11-20/h1-18H,19H2
InChIKeyJNJCHCKUFLMSEZ-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.23
Rot. Bonds5

About diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate

diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate (PubChem CID 69344800) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namediphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
PubChem CID69344800
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Namediphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESO=C(Oc1ccccc1)C1(C(=O)Oc2ccccc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C26H20O4/c27-24(29-22-12-6-2-7-13-22)26(25(28)30-23-14-8-3-9-15-23)18-16-21(17-19-26)20-10-4-1-5-11-20/h1-18H,19H2
InChIKeyJNJCHCKUFLMSEZ-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 175244002
[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone
CID 162720571
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
CID 172735714
CID 172735714
1-N',1-N'-dicyclopentyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxamide
CID 154003209
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611

Frequently Asked Questions

What is the IUPAC name of diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The IUPAC name of diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate (CID 69344800) is diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate is O=C(Oc1ccccc1)C1(C(=O)Oc2ccccc2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The InChIKey is JNJCHCKUFLMSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4/c27-24(29-22-12-6-2-7-13-22)26(25(28)30-23-14-8-3-9-15-23)18-16-21(17-19-26)20-10-4-1-5-11-20/h1-18H,19H2.
What are the key properties of diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate has a molecular weight of 396.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 69344800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).