1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione

C26H21NO3 — CID 118052801

IUPAC1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1c(CN(C)c2ccccc2)oc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIInChI=1S/C26H21NO3/c1-15-8-7-11-19-18(15)12-13-20-23(19)25(29)24(28)22-16(2)21(30-26(20)22)14-27(3)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
InChIKeyGITJKRGGXTTWFQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.73
Rot. Bonds3

About 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione

1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 118052801) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID118052801
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1c(CN(C)c2ccccc2)oc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIInChI=1S/C26H21NO3/c1-15-8-7-11-19-18(15)12-13-20-23(19)25(29)24(28)22-16(2)21(30-26(20)22)14-27(3)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
InChIKeyGITJKRGGXTTWFQ-UHFFFAOYSA-N
XLogP5.73
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione (CID 118052801) is 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione is Cc1c(CN(C)c2ccccc2)oc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12.
What is the InChIKey of 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is GITJKRGGXTTWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-15-8-7-11-19-18(15)12-13-20-23(19)25(29)24(28)22-16(2)21(30-26(20)22)14-27(3)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3.
What are the key properties of 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione?
1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 395.46 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2-[(N-methylanilino)methyl]naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 118052801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).