2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione

C18H15NO4 — CID 938368

IUPAC2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCOC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-22-12-9-7-11(8-10-12)19-15-16(20)13-5-3-4-6-14(13)17(21)18(15)23-2/h3-10,19H,1-2H3
InChIKeyNOHHIFIARCVQIO-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.04
Rot. Bonds4

About 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione

2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione (PubChem CID 938368) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione
PubChem CID938368
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCOC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-22-12-9-7-11(8-10-12)19-15-16(20)13-5-3-4-6-14(13)17(21)18(15)23-2/h3-10,19H,1-2H3
InChIKeyNOHHIFIARCVQIO-UHFFFAOYSA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione (CID 938368) is 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione is COC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione?
The InChIKey is NOHHIFIARCVQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-12-9-7-11(8-10-12)19-15-16(20)13-5-3-4-6-14(13)17(21)18(15)23-2/h3-10,19H,1-2H3.
What are the key properties of 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione?
2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione has a molecular weight of 309.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(4-methoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 938368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).