2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione

C23H16N4O3 — CID 1205220

IUPAC2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H16N4O3/c1-30-15-12-10-14(11-13-15)24-20-21(27-19-9-5-4-8-18(19)25-26-27)23(29)17-7-3-2-6-16(17)22(20)28/h2-13,24H,1H3
InChIKeyPBHHQZFRBOZMHA-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.80
Rot. Bonds4

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

2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione (PubChem CID 1205220) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
PubChem CID1205220
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H16N4O3/c1-30-15-12-10-14(11-13-15)24-20-21(27-19-9-5-4-8-18(19)25-26-27)23(29)17-7-3-2-6-16(17)22(20)28/h2-13,24H,1H3
InChIKeyPBHHQZFRBOZMHA-UHFFFAOYSA-N
XLogP3.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione (CID 1205220) is 2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione is COc1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione?
The InChIKey is PBHHQZFRBOZMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c1-30-15-12-10-14(11-13-15)24-20-21(27-19-9-5-4-8-18(19)25-26-27)23(29)17-7-3-2-6-16(17)22(20)28/h2-13,24H,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione?
2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione has a molecular weight of 396.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 1205220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).