bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C23H22O4 — CID 142748160

IUPACbis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCc1cccc(OC(=O)C2C3C=CC(C3)C2C(=O)Oc2cccc(C)c2)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/h3-12,16-17,20-21H,13H2,1-2H3
InChIKeyYZKUHBIVCZTRMS-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.25
Rot. Bonds4

About bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 142748160) 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-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID142748160
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Namebis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCc1cccc(OC(=O)C2C3C=CC(C3)C2C(=O)Oc2cccc(C)c2)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/h3-12,16-17,20-21H,13H2,1-2H3
InChIKeyYZKUHBIVCZTRMS-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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'}

Analyze bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
(3-methylphenyl) 4-methylpiperazine-1-carboxylate
CID 127542806
(3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 89268625
(1R,2S,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6542328
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679

Frequently Asked Questions

What is the IUPAC name of bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 142748160) is bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is Cc1cccc(OC(=O)C2C3C=CC(C3)C2C(=O)Oc2cccc(C)c2)c1.
What is the InChIKey of bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is YZKUHBIVCZTRMS-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/h3-12,16-17,20-21H,13H2,1-2H3.
What are the key properties of bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.25, 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-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 142748160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).