2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione

C23H20N4O3 — CID 118713702

IUPAC2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
SMILESC=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1
InChIInChI=1S/C23H20N4O3/c1-3-11-26-14-16(24-25-26)15-27(17-7-6-8-18(12-17)30-2)21-13-22(28)19-9-4-5-10-20(19)23(21)29/h3-10,12-14H,1,11,15H2,2H3
InChIKeyUGCWPMBKIFCWNF-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.44
Rot. Bonds7

About 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione

2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione (PubChem CID 118713702) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
PubChem CID118713702
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
SMILESC=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1
InChIInChI=1S/C23H20N4O3/c1-3-11-26-14-16(24-25-26)15-27(17-7-6-8-18(12-17)30-2)21-13-22(28)19-9-4-5-10-20(19)23(21)29/h3-10,12-14H,1,11,15H2,2H3
InChIKeyUGCWPMBKIFCWNF-UHFFFAOYSA-N
XLogP3.44
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The IUPAC name of 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione (CID 118713702) is 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione is C=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1.
What is the InChIKey of 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The InChIKey is UGCWPMBKIFCWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-3-11-26-14-16(24-25-26)15-27(17-7-6-8-18(12-17)30-2)21-13-22(28)19-9-4-5-10-20(19)23(21)29/h3-10,12-14H,1,11,15H2,2H3.
What are the key properties of 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione has a molecular weight of 400.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione is sourced from PubChem (CID 118713702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).