2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione

C24H18O6 — CID 139785690

IUPAC2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
SMILESCOC1=C(C(C)C2=C(OC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H18O6/c1-12(17-19(25)13-8-4-6-10-15(13)21(27)23(17)29-2)18-20(26)14-9-5-7-11-16(14)22(28)24(18)30-3/h4-12H,1-3H3
InChIKeyHHTOLFHEKYSFJO-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.58
Rot. Bonds4

About 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione

2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione (PubChem CID 139785690) has the molecular formula C24H18O6 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
PubChem CID139785690
Molecular FormulaC24H18O6
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
SMILESCOC1=C(C(C)C2=C(OC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H18O6/c1-12(17-19(25)13-8-4-6-10-15(13)21(27)23(17)29-2)18-20(26)14-9-5-7-11-16(14)22(28)24(18)30-3/h4-12H,1-3H3
InChIKeyHHTOLFHEKYSFJO-UHFFFAOYSA-N
XLogP3.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione?
The IUPAC name of 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione (CID 139785690) is 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione is COC1=C(C(C)C2=C(OC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione?
The InChIKey is HHTOLFHEKYSFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O6/c1-12(17-19(25)13-8-4-6-10-15(13)21(27)23(17)29-2)18-20(26)14-9-5-7-11-16(14)22(28)24(18)30-3/h4-12H,1-3H3.
What are the key properties of 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione?
2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione has a molecular weight of 402.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione is sourced from PubChem (CID 139785690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).