5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione

C24H27NO6 — CID 174169896

IUPAC5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione
SMILESCOCCNCCCCOc1cccc2c1C(=O)C=C(Oc1ccc(OC)cc1)C2=O
InChIInChI=1S/C24H27NO6/c1-28-15-13-25-12-3-4-14-30-21-7-5-6-19-23(21)20(26)16-22(24(19)27)31-18-10-8-17(29-2)9-11-18/h5-11,16,25H,3-4,12-15H2,1-2H3
InChIKeyQFRCIFQQPBOFPS-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.43
Rot. Bonds12

About 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione

5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione (PubChem CID 174169896) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione
PubChem CID174169896
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione
SMILESCOCCNCCCCOc1cccc2c1C(=O)C=C(Oc1ccc(OC)cc1)C2=O
InChIInChI=1S/C24H27NO6/c1-28-15-13-25-12-3-4-14-30-21-7-5-6-19-23(21)20(26)16-22(24(19)27)31-18-10-8-17(29-2)9-11-18/h5-11,16,25H,3-4,12-15H2,1-2H3
InChIKeyQFRCIFQQPBOFPS-UHFFFAOYSA-N
XLogP3.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenoxy)-5-(3-morpholin-4-ylpropoxy)naphthalene-1,4-dione
CID 170670674
5-(4-bromobutoxy)-2-phenoxynaphthalene-1,4-dione
CID 170670636
5-methoxy-2-(4-methylphenoxy)naphthalene-1,4-dione
CID 122185484
N-(2-methoxyethyl)-3-(4-methoxyphenoxy)propan-1-amine
CID 60683313
N-(2-methoxyethyl)-4-(3-methoxyphenoxy)butan-1-amine
CID 62572887
N-(2-methoxyethyl)-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76946631
3-(2,6-dimethoxyphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62571933
N-(2-methoxyethyl)-3-(3-methoxyphenoxy)propan-1-amine
CID 62573044
N-(2-methoxyethyl)-6-phenoxyhexan-1-amine
CID 64503530
3-(2-ethylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 55093398
N-[2-(2-ethoxyphenoxy)ethyl]-3-(4-methoxyphenoxy)propan-1-amine;hydrochloride
CID 18793164
2-[4-[[3-[3-(3-aminopropylamino)propylamino]propylamino]methyl]phenoxy]naphthalene-1,4-dione
CID 71450093

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione?
The IUPAC name of 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione (CID 174169896) is 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione.
What is the SMILES notation for 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione?
The canonical SMILES for 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione is COCCNCCCCOc1cccc2c1C(=O)C=C(Oc1ccc(OC)cc1)C2=O.
What is the InChIKey of 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione?
The InChIKey is QFRCIFQQPBOFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-28-15-13-25-12-3-4-14-30-21-7-5-6-19-23(21)20(26)16-22(24(19)27)31-18-10-8-17(29-2)9-11-18/h5-11,16,25H,3-4,12-15H2,1-2H3.
What are the key properties of 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione?
5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione has a molecular weight of 425.48 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyethylamino)butoxy]-2-(4-methoxyphenoxy)naphthalene-1,4-dione is sourced from PubChem (CID 174169896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).