methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate

C32H26O2 — CID 134900005

IUPACmethyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C32H26O2/c1-34-32(33)28-22-27(23-14-6-2-7-15-23)29(24-16-8-3-9-17-24)31(26-20-12-5-13-21-26)30(28)25-18-10-4-11-19-25/h2-21,28H,22H2,1H3
InChIKeySHWMORVGVOHZCW-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.40
Rot. Bonds5

About methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate

methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 134900005) has the molecular formula C32H26O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID134900005
Molecular FormulaC32H26O2
Molecular Weight442.56 g/mol
Exact Mass442.19
IUPAC Namemethyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C32H26O2/c1-34-32(33)28-22-27(23-14-6-2-7-15-23)29(24-16-8-3-9-17-24)31(26-20-12-5-13-21-26)30(28)25-18-10-4-11-19-25/h2-21,28H,22H2,1H3
InChIKeySHWMORVGVOHZCW-UHFFFAOYSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate
CID 102218847
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 124530326
methyl (3R)-2,5-diphenyl-3,4-dihydropyrazole-3-carboxylate
CID 40525014
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
methoxy-diphenyl-(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)silane
CID 102274774
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate
CID 11188279

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate (CID 134900005) is methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1CC(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is SHWMORVGVOHZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O2/c1-34-32(33)28-22-27(23-14-6-2-7-15-23)29(24-16-8-3-9-17-24)31(26-20-12-5-13-21-26)30(28)25-18-10-4-11-19-25/h2-21,28H,22H2,1H3.
What are the key properties of methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate?
methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 134900005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).