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

C24H18O6 — CID 11235032

IUPAC3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate
SMILESO=C1C(=O)c2ccccc2C(O)=C1CCCOC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C24H18O6/c25-20-15-7-2-1-6-14(15)11-12-19(20)24(29)30-13-5-10-18-21(26)16-8-3-4-9-17(16)22(27)23(18)28/h1-4,6-9,11-12,25-26H,5,10,13H2
InChIKeyLFCZAUAXNVYWLQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.22
Rot. Bonds5

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

3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate (PubChem CID 11235032) has the molecular formula C24H18O6 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate
PubChem CID11235032
Molecular FormulaC24H18O6
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate
SMILESO=C1C(=O)c2ccccc2C(O)=C1CCCOC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C24H18O6/c25-20-15-7-2-1-6-14(15)11-12-19(20)24(29)30-13-5-10-18-21(26)16-8-3-4-9-17(16)22(27)23(18)28/h1-4,6-9,11-12,25-26H,5,10,13H2
InChIKeyLFCZAUAXNVYWLQ-UHFFFAOYSA-N
XLogP4.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)propyl 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate (CID 11235032) is 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate is O=C1C(=O)c2ccccc2C(O)=C1CCCOC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is LFCZAUAXNVYWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O6/c25-20-15-7-2-1-6-14(15)11-12-19(20)24(29)30-13-5-10-18-21(26)16-8-3-4-9-17(16)22(27)23(18)28/h1-4,6-9,11-12,25-26H,5,10,13H2.
What are the key properties of 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate?
3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 11235032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).