dinaphthalen-1-yl benzene-1,2-dicarboxylate

C28H18O4 — CID 14047654

IUPACdinaphthalen-1-yl benzene-1,2-dicarboxylate
SMILESO=C(Oc1cccc2ccccc12)c1ccccc1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C28H18O4/c29-27(31-25-17-7-11-19-9-1-3-13-21(19)25)23-15-5-6-16-24(23)28(30)32-26-18-8-12-20-10-2-4-14-22(20)26/h1-18H
InChIKeyMDBFDMLYPMZKPP-UHFFFAOYSA-N
MW418.45 g/mol
LogP6.43
Rot. Bonds4

About dinaphthalen-1-yl benzene-1,2-dicarboxylate

dinaphthalen-1-yl benzene-1,2-dicarboxylate (PubChem CID 14047654) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is dinaphthalen-1-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedinaphthalen-1-yl benzene-1,2-dicarboxylate
PubChem CID14047654
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Namedinaphthalen-1-yl benzene-1,2-dicarboxylate
SMILESO=C(Oc1cccc2ccccc12)c1ccccc1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C28H18O4/c29-27(31-25-17-7-11-19-9-1-3-13-21(19)25)23-15-5-6-16-24(23)28(30)32-26-18-8-12-20-10-2-4-14-22(20)26/h1-18H
InChIKeyMDBFDMLYPMZKPP-UHFFFAOYSA-N
XLogP6.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 56.43
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

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2-(naphthalene-1-carbonyloxy)benzoic acid
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1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
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CID 139985706
(2-phenylphenyl) naphthalene-1-carboxylate
CID 91722072
naphthalen-1-yl 2-ethoxypyridine-3-carboxylate
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[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
3-O-(2-methylprop-2-enoyl) 1-O-naphthalen-1-yl 2-methylbenzene-1,3-dicarboxylate
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CID 175286070

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-yl benzene-1,2-dicarboxylate?
The IUPAC name of dinaphthalen-1-yl benzene-1,2-dicarboxylate (CID 14047654) is dinaphthalen-1-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for dinaphthalen-1-yl benzene-1,2-dicarboxylate?
The canonical SMILES for dinaphthalen-1-yl benzene-1,2-dicarboxylate is O=C(Oc1cccc2ccccc12)c1ccccc1C(=O)Oc1cccc2ccccc12.
What is the InChIKey of dinaphthalen-1-yl benzene-1,2-dicarboxylate?
The InChIKey is MDBFDMLYPMZKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c29-27(31-25-17-7-11-19-9-1-3-13-21(19)25)23-15-5-6-16-24(23)28(30)32-26-18-8-12-20-10-2-4-14-22(20)26/h1-18H.
What are the key properties of dinaphthalen-1-yl benzene-1,2-dicarboxylate?
dinaphthalen-1-yl benzene-1,2-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 14047654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).