[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate

C26H22O5 — CID 11165899

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
SMILESCC(C)(COC(=O)c1ccc2ccccc2c1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C26H22O5/c1-26(2,14-21-22(27)19-9-5-6-10-20(19)23(28)24(21)29)15-31-25(30)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,27H,14-15H2,1-2H3
InChIKeyVQVRPZDGCCSPJW-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.15
Rot. Bonds5

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate (PubChem CID 11165899) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
PubChem CID11165899
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
SMILESCC(C)(COC(=O)c1ccc2ccccc2c1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C26H22O5/c1-26(2,14-21-22(27)19-9-5-6-10-20(19)23(28)24(21)29)15-31-25(30)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,27H,14-15H2,1-2H3
InChIKeyVQVRPZDGCCSPJW-UHFFFAOYSA-N
XLogP5.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate (CID 11165899) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate is CC(C)(COC(=O)c1ccc2ccccc2c1)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate?
The InChIKey is VQVRPZDGCCSPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5/c1-26(2,14-21-22(27)19-9-5-6-10-20(19)23(28)24(21)29)15-31-25(30)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,27H,14-15H2,1-2H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate is sourced from PubChem (CID 11165899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).