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

C22H17ClN4O2 — CID 118713700

IUPAC2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
SMILESC=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C22H17ClN4O2/c1-2-11-26-13-16(24-25-26)14-27(17-9-7-15(23)8-10-17)20-12-21(28)18-5-3-4-6-19(18)22(20)29/h2-10,12-13H,1,11,14H2
InChIKeyOELPPJFPCIHUNX-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.09
Rot. Bonds6

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

2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione (PubChem CID 118713700) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
PubChem CID118713700
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
SMILESC=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C22H17ClN4O2/c1-2-11-26-13-16(24-25-26)14-27(17-9-7-15(23)8-10-17)20-12-21(28)18-5-3-4-6-19(18)22(20)29/h2-10,12-13H,1,11,14H2
InChIKeyOELPPJFPCIHUNX-UHFFFAOYSA-N
XLogP4.09
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The IUPAC name of 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione (CID 118713700) is 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione is C=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)nn1.
What is the InChIKey of 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The InChIKey is OELPPJFPCIHUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-2-11-26-13-16(24-25-26)14-27(17-9-7-15(23)8-10-17)20-12-21(28)18-5-3-4-6-19(18)22(20)29/h2-10,12-13H,1,11,14H2.
What are the key properties of 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione has a molecular weight of 404.86 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione is sourced from PubChem (CID 118713700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).