bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C23H22O4 — CID 142747872

IUPACbis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCc1cccc(OC(=O)C2=C(C(=O)Oc3cccc(C)c3)C3CCC2C3)c1
InChIInChI=1S/C23H22O4/c1-14-5-3-7-18(11-14)26-22(24)20-16-9-10-17(13-16)21(20)23(25)27-19-8-4-6-15(2)12-19/h3-8,11-12,16-17H,9-10,13H2,1-2H3
InChIKeyFUICLXGGDJESSY-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.54
Rot. Bonds4

About bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 142747872) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID142747872
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Namebis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCc1cccc(OC(=O)C2=C(C(=O)Oc3cccc(C)c3)C3CCC2C3)c1
InChIInChI=1S/C23H22O4/c1-14-5-3-7-18(11-14)26-22(24)20-16-9-10-17(13-16)21(20)23(25)27-19-8-4-6-15(2)12-19/h3-8,11-12,16-17H,9-10,13H2,1-2H3
InChIKeyFUICLXGGDJESSY-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142748203
bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142748160
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bis(3-methylphenyl) pentanedioate
CID 70246036
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CID 117213642
(3-methylphenyl) 3-aminopropanoate
CID 82111471
ethene;(3-methylphenyl) prop-2-enoate
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(3-methylphenyl) 4-methylsulfonylbenzoate
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(3-methylphenyl) 6-aminopyridine-2-carboxylate
CID 117212817

Frequently Asked Questions

What is the IUPAC name of bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 142747872) is bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is Cc1cccc(OC(=O)C2=C(C(=O)Oc3cccc(C)c3)C3CCC2C3)c1.
What is the InChIKey of bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is FUICLXGGDJESSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-14-5-3-7-18(11-14)26-22(24)20-16-9-10-17(13-16)21(20)23(25)27-19-8-4-6-15(2)12-19/h3-8,11-12,16-17H,9-10,13H2,1-2H3.
What are the key properties of bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 142747872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).