methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate

C22H18O4 — CID 164887686

IUPACmethyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
SMILESC=C1C(=C)C(c2cccc(C(=O)OC)c2)=C1c1cccc(C(=O)OC)c1
InChIInChI=1S/C22H18O4/c1-13-14(2)20(16-8-6-10-18(12-16)22(24)26-4)19(13)15-7-5-9-17(11-15)21(23)25-3/h5-12H,1-2H2,3-4H3
InChIKeyZOAKWLDSUDLLAD-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.30
Rot. Bonds4

About methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate

methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate (PubChem CID 164887686) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
PubChem CID164887686
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Namemethyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
SMILESC=C1C(=C)C(c2cccc(C(=O)OC)c2)=C1c1cccc(C(=O)OC)c1
InChIInChI=1S/C22H18O4/c1-13-14(2)20(16-8-6-10-18(12-16)22(24)26-4)19(13)15-7-5-9-17(11-15)21(23)25-3/h5-12H,1-2H2,3-4H3
InChIKeyZOAKWLDSUDLLAD-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate 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

CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-pyridin-4-ylbenzoate
CID 5152687
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222
methyl 3-acetylbenzoate
CID 15094405
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
CID 101483431
methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
CID 59479374

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate?
The IUPAC name of methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate (CID 164887686) is methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate is C=C1C(=C)C(c2cccc(C(=O)OC)c2)=C1c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate?
The InChIKey is ZOAKWLDSUDLLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-13-14(2)20(16-8-6-10-18(12-16)22(24)26-4)19(13)15-7-5-9-17(11-15)21(23)25-3/h5-12H,1-2H2,3-4H3.
What are the key properties of methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate?
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate has a molecular weight of 346.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate is sourced from PubChem (CID 164887686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).