bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C25H24O4 — CID 142747983

IUPACbis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCc1cccc(OC(=O)C2=C(C(=O)Oc3cccc(C)c3C)C3C=CC2C3)c1C
InChIInChI=1S/C25H24O4/c1-14-7-5-9-20(16(14)3)28-24(26)22-18-11-12-19(13-18)23(22)25(27)29-21-10-6-8-15(2)17(21)4/h5-12,18-19H,13H2,1-4H3
InChIKeyVARLWBWLBSBIBO-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.93
Rot. Bonds4

About bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 142747983) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID142747983
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Namebis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCc1cccc(OC(=O)C2=C(C(=O)Oc3cccc(C)c3C)C3C=CC2C3)c1C
InChIInChI=1S/C25H24O4/c1-14-7-5-9-20(16(14)3)28-24(26)22-18-11-12-19(13-18)23(22)25(27)29-21-10-6-8-15(2)17(21)4/h5-12,18-19H,13H2,1-4H3
InChIKeyVARLWBWLBSBIBO-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
(2,3-dimethylphenyl) 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98388272
(2,3-dimethylphenyl) 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98388270
(2,3-dimethylphenyl) 6-[1-[6-(2,3-dimethylphenoxy)carbonylnaphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 141401303
(2,3-dimethylphenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 6595579
(2,3-dimethylphenyl) N-ethylcarbamate
CID 127545689
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 142747983) is bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is Cc1cccc(OC(=O)C2=C(C(=O)Oc3cccc(C)c3C)C3C=CC2C3)c1C.
What is the InChIKey of bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is VARLWBWLBSBIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-14-7-5-9-20(16(14)3)28-24(26)22-18-11-12-19(13-18)23(22)25(27)29-21-10-6-8-15(2)17(21)4/h5-12,18-19H,13H2,1-4H3.
What are the key properties of bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 142747983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).