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

C25H20O4 — CID 11440517

IUPAC[3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate
SMILESCC(COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20O4/c1-16(12-20-14-23(26)21-8-4-5-9-22(21)24(20)27)15-29-25(28)19-11-10-17-6-2-3-7-18(17)13-19/h2-11,13-14,16H,12,15H2,1H3
InChIKeyHANHTDHLQMHGRK-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.03
Rot. Bonds5

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

[3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate (PubChem CID 11440517) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is [3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate
PubChem CID11440517
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name[3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate
SMILESCC(COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20O4/c1-16(12-20-14-23(26)21-8-4-5-9-22(21)24(20)27)15-29-25(28)19-11-10-17-6-2-3-7-18(17)13-19/h2-11,13-14,16H,12,15H2,1H3
InChIKeyHANHTDHLQMHGRK-UHFFFAOYSA-N
XLogP5.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.03
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-methylpropyl] naphthalene-2-carboxylate?
The IUPAC name of [3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate (CID 11440517) is [3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate.
What is the SMILES notation for [3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate?
The canonical SMILES for [3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate is CC(COC(=O)c1ccc2ccccc2c1)CC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate?
The InChIKey is HANHTDHLQMHGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4/c1-16(12-20-14-23(26)21-8-4-5-9-22(21)24(20)27)15-29-25(28)19-11-10-17-6-2-3-7-18(17)13-19/h2-11,13-14,16H,12,15H2,1H3.
What are the key properties of [3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate?
[3-(1,4-dioxonaphthalen-2-yl)-2-methylpropyl] naphthalene-2-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 5.03, 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-methylpropyl] naphthalene-2-carboxylate is sourced from PubChem (CID 11440517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).