7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione

C17H18O4 — CID 171390711

IUPAC7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione
SMILESCOc1cc2c(cc1C(C)C)C(=O)C=C(CC(C)=O)C2=O
InChIInChI=1S/C17H18O4/c1-9(2)12-7-13-14(8-16(12)21-4)17(20)11(5-10(3)18)6-15(13)19/h6-9H,5H2,1-4H3
InChIKeyMWOOAZOLTXHZIW-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.10
Rot. Bonds4

About 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione

7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione (PubChem CID 171390711) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione
PubChem CID171390711
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione
SMILESCOc1cc2c(cc1C(C)C)C(=O)C=C(CC(C)=O)C2=O
InChIInChI=1S/C17H18O4/c1-9(2)12-7-13-14(8-16(12)21-4)17(20)11(5-10(3)18)6-15(13)19/h6-9H,5H2,1-4H3
InChIKeyMWOOAZOLTXHZIW-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.10
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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Related Compounds

7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione
CID 172651809
1-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-2-one
CID 117459128
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]acetamide
CID 110781243
5-amino-5-(4-methoxy-3-propan-2-ylphenyl)pentan-2-one
CID 116940680
N-(2,2-dimethylpropyl)-2,4-dimethoxy-5-propan-2-ylbenzamide
CID 134212806
1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one
CID 112546203
(2,4-dimethoxy-5-propan-2-ylphenyl)methanesulfonyl chloride
CID 117472731
4-methoxy-2-phenyl-5-propan-2-ylbenzoic acid
CID 150553095
1-chloro-2-ethyl-4-methoxy-5-propan-2-ylbenzene;ethane
CID 145466596
3-ethyl-7-methoxy-6-propan-2-yl-1H-quinolin-2-one
CID 154974543
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
ethyl 2-(2,4-dimethoxy-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117453752

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione?
The IUPAC name of 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione (CID 171390711) is 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione.
What is the SMILES notation for 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione?
The canonical SMILES for 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione is COc1cc2c(cc1C(C)C)C(=O)C=C(CC(C)=O)C2=O.
What is the InChIKey of 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione?
The InChIKey is MWOOAZOLTXHZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-9(2)12-7-13-14(8-16(12)21-4)17(20)11(5-10(3)18)6-15(13)19/h6-9H,5H2,1-4H3.
What are the key properties of 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione?
7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione has a molecular weight of 286.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(2-oxopropyl)-6-propan-2-ylnaphthalene-1,4-dione is sourced from PubChem (CID 171390711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).