3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate

C24H18O4 — CID 11406056

IUPAC3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate
SMILESO=C(OCCCC1=CC(=O)c2ccccc2C1=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H18O4/c25-22-15-18(23(26)21-10-4-3-9-20(21)22)8-5-13-28-24(27)19-12-11-16-6-1-2-7-17(16)14-19/h1-4,6-7,9-12,14-15H,5,8,13H2
InChIKeyLANUUQLIXPZWDX-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.78
Rot. Bonds5

About 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate

3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate (PubChem CID 11406056) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate
PubChem CID11406056
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate
SMILESO=C(OCCCC1=CC(=O)c2ccccc2C1=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H18O4/c25-22-15-18(23(26)21-10-4-3-9-20(21)22)8-5-13-28-24(27)19-12-11-16-6-1-2-7-17(16)14-19/h1-4,6-7,9-12,14-15H,5,8,13H2
InChIKeyLANUUQLIXPZWDX-UHFFFAOYSA-N
XLogP4.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate?
The IUPAC name of 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate (CID 11406056) is 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate.
What is the SMILES notation for 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate?
The canonical SMILES for 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate is O=C(OCCCC1=CC(=O)c2ccccc2C1=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate?
The InChIKey is LANUUQLIXPZWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4/c25-22-15-18(23(26)21-10-4-3-9-20(21)22)8-5-13-28-24(27)19-12-11-16-6-1-2-7-17(16)14-19/h1-4,6-7,9-12,14-15H,5,8,13H2.
What are the key properties of 3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate?
3-(1,4-dioxonaphthalen-2-yl)propyl naphthalene-2-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 4.78, 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)propyl naphthalene-2-carboxylate is sourced from PubChem (CID 11406056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).