dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C25H24O4 — CID 13237280

IUPACdimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)CC1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C25H24O4/c1-24-15-25(2,21(23(27)29-4)20(24)22(26)28-3)19(17-13-9-6-10-14-17)18(24)16-11-7-5-8-12-16/h5-14H,15H2,1-4H3
InChIKeyXDYWHZDQHNGUNE-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.67
Rot. Bonds4

About dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 13237280) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID13237280
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Namedimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)CC1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C25H24O4/c1-24-15-25(2,21(23(27)29-4)20(24)22(26)28-3)19(17-13-9-6-10-14-17)18(24)16-11-7-5-8-12-16/h5-14H,15H2,1-4H3
InChIKeyXDYWHZDQHNGUNE-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate
CID 129431361
tetramethyl (1R,2S,3R,4R,7R,8R,9R,10R,11S,12R)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate
CID 129431360
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-hydroxy-3,3-dimethyl-3'-phenylspiro[cyclohexene-6,1'-indene]-1-carboxylate
CID 134847821
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate
CID 10780981
methyl 2,2,3,3-tetramethyl-6-phenyl-7a-[(E)-2-phenylethenyl]-1H-imidazo[1,2-b][1,2]oxazole-7-carboxylate
CID 102176994
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 13237280) is dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)CC1(C)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is XDYWHZDQHNGUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-24-15-25(2,21(23(27)29-4)20(24)22(26)28-3)19(17-13-9-6-10-14-17)18(24)16-11-7-5-8-12-16/h5-14H,15H2,1-4H3.
What are the key properties of dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 13237280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).