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

C29H28O6 — CID 139785661

IUPAC2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione
SMILESCCC(C)C(C)C(C1=C(OC)C(=O)c2ccccc2C1=O)C1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H28O6/c1-6-15(2)16(3)21(22-24(30)17-11-7-9-13-19(17)26(32)28(22)34-4)23-25(31)18-12-8-10-14-20(18)27(33)29(23)35-5/h7-16,21H,6H2,1-5H3
InChIKeyNTMWQXDHWRYLTI-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.24
Rot. Bonds7

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

2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione (PubChem CID 139785661) has the molecular formula C29H28O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione
PubChem CID139785661
Molecular FormulaC29H28O6
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Name2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione
SMILESCCC(C)C(C)C(C1=C(OC)C(=O)c2ccccc2C1=O)C1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H28O6/c1-6-15(2)16(3)21(22-24(30)17-11-7-9-13-19(17)26(32)28(22)34-4)23-25(31)18-12-8-10-14-20(18)27(33)29(23)35-5/h7-16,21H,6H2,1-5H3
InChIKeyNTMWQXDHWRYLTI-UHFFFAOYSA-N
XLogP5.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione with MolForge

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Related Compounds

2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 139785690
2,3-dimethoxynaphthalene-1,4-dione;ethane
CID 144726564
2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
CID 139785691
anthracene-9,10-dione;propane
CID 162068050
2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
CID 70468705
2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
CID 10198526
N-[1-(1-iodo-2-methylbutyl)-3-oxoinden-2-yl]acetamide
CID 54067319
2-propan-2-yloxy-3-propylnaphthalene-1,4-dione
CID 19872802
tris(fluoren-9-one);methane;methanol;propane
CID 158940113
1-(dimethylamino)-4-methoxyanthracene-9,10-dione
CID 12750463
2,3-bis[2-(2-methoxyethoxy)ethoxy]naphthalene-1,4-dione
CID 132569255
anthracene-9,10-dione;propane-1,2-diol
CID 174585361

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione?
The IUPAC name of 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione (CID 139785661) is 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione is CCC(C)C(C)C(C1=C(OC)C(=O)c2ccccc2C1=O)C1=C(OC)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione?
The InChIKey is NTMWQXDHWRYLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O6/c1-6-15(2)16(3)21(22-24(30)17-11-7-9-13-19(17)26(32)28(22)34-4)23-25(31)18-12-8-10-14-20(18)27(33)29(23)35-5/h7-16,21H,6H2,1-5H3.
What are the key properties of 2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione?
2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione has a molecular weight of 472.54 g/mol, XLogP of 5.24, 7 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)-2,3-dimethylpentyl]naphthalene-1,4-dione is sourced from PubChem (CID 139785661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).