7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione

C17H18O4 — CID 172651809

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

About 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione

7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione (PubChem CID 172651809) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione
PubChem CID172651809
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione
SMILESCOc1cc2c(c(C(C)C)c1)C(=O)C=C(CC(C)=O)C2=O
InChIInChI=1S/C17H18O4/c1-9(2)13-7-12(21-4)8-14-16(13)15(19)6-11(17(14)20)5-10(3)18/h6-9H,5H2,1-4H3
InChIKeyBTFWMOHCTIXRSV-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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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione?
The IUPAC name of 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione (CID 172651809) is 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione.
What is the SMILES notation for 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione?
The canonical SMILES for 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione is COc1cc2c(c(C(C)C)c1)C(=O)C=C(CC(C)=O)C2=O.
What is the InChIKey of 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione?
The InChIKey is BTFWMOHCTIXRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-9(2)13-7-12(21-4)8-14-16(13)15(19)6-11(17(14)20)5-10(3)18/h6-9H,5H2,1-4H3.
What are the key properties of 7-methoxy-2-(2-oxopropyl)-5-propan-2-ylnaphthalene-1,4-dione?
7-methoxy-2-(2-oxopropyl)-5-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)-5-propan-2-ylnaphthalene-1,4-dione is sourced from PubChem (CID 172651809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).