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

C26H22O4 — CID 11440920

IUPAC[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
SMILESCC(C)(COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C26H22O4/c1-26(2,15-20-14-23(27)21-9-5-6-10-22(21)24(20)28)16-30-25(29)19-12-11-17-7-3-4-8-18(17)13-19/h3-14H,15-16H2,1-2H3
InChIKeyYGLBOKJOQZKVMD-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.42
Rot. Bonds5

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

[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate (PubChem CID 11440920) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
PubChem CID11440920
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
SMILESCC(C)(COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C26H22O4/c1-26(2,15-20-14-23(27)21-9-5-6-10-22(21)24(20)28)16-30-25(29)19-12-11-17-7-3-4-8-18(17)13-19/h3-14H,15-16H2,1-2H3
InChIKeyYGLBOKJOQZKVMD-UHFFFAOYSA-N
XLogP5.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate?
The IUPAC name of [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate (CID 11440920) is [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate.
What is the SMILES notation for [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate?
The canonical SMILES for [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate is CC(C)(COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate?
The InChIKey is YGLBOKJOQZKVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-26(2,15-20-14-23(27)21-9-5-6-10-22(21)24(20)28)16-30-25(29)19-12-11-17-7-3-4-8-18(17)13-19/h3-14H,15-16H2,1-2H3.
What are the key properties of [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate?
[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate is sourced from PubChem (CID 11440920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).