dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate

C29H20O4 — CID 139985706

IUPACdinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
SMILESCc1cc(C(=O)Oc2cccc3ccccc23)ccc1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C29H20O4/c1-19-18-22(28(30)32-26-14-6-10-20-8-2-4-12-24(20)26)16-17-23(19)29(31)33-27-15-7-11-21-9-3-5-13-25(21)27/h2-18H,1H3
InChIKeyWUBRSXVMIADCAN-UHFFFAOYSA-N
MW432.48 g/mol
LogP6.74
Rot. Bonds4

About dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate

dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate (PubChem CID 139985706) has the molecular formula C29H20O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
PubChem CID139985706
Molecular FormulaC29H20O4
Molecular Weight432.48 g/mol
Exact Mass432.14
IUPAC Namedinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
SMILESCc1cc(C(=O)Oc2cccc3ccccc23)ccc1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C29H20O4/c1-19-18-22(28(30)32-26-14-6-10-20-8-2-4-12-24(20)26)16-17-23(19)29(31)33-27-15-7-11-21-9-3-5-13-25(21)27/h2-18H,1H3
InChIKeyWUBRSXVMIADCAN-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate (CID 139985706) is dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate is Cc1cc(C(=O)Oc2cccc3ccccc23)ccc1C(=O)Oc1cccc2ccccc12.
What is the InChIKey of dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is WUBRSXVMIADCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O4/c1-19-18-22(28(30)32-26-14-6-10-20-8-2-4-12-24(20)26)16-17-23(19)29(31)33-27-15-7-11-21-9-3-5-13-25(21)27/h2-18H,1H3.
What are the key properties of dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate?
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 432.48 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 139985706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).