4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol

C28H24N4O4 — CID 156565146

IUPAC4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2nnn(Cc3ccc4ccccc4n3)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIInChI=1S/C28H24N4O4/c1-2-17-13-21(24(34)15-23(17)33)27-28(19-8-10-25-26(14-19)36-12-11-35-25)32(31-30-27)16-20-9-7-18-5-3-4-6-22(18)29-20/h3-10,13-15,33-34H,2,11-12,16H2,1H3
InChIKeyPGFLRVRNSIYSDG-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.95
Rot. Bonds5

About 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol

4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol (PubChem CID 156565146) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol
PubChem CID156565146
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2nnn(Cc3ccc4ccccc4n3)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIInChI=1S/C28H24N4O4/c1-2-17-13-21(24(34)15-23(17)33)27-28(19-8-10-25-26(14-19)36-12-11-35-25)32(31-30-27)16-20-9-7-18-5-3-4-6-22(18)29-20/h3-10,13-15,33-34H,2,11-12,16H2,1H3
InChIKeyPGFLRVRNSIYSDG-UHFFFAOYSA-N
XLogP4.95
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol 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 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol?
The IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol (CID 156565146) is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol?
The canonical SMILES for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol is CCc1cc(-c2nnn(Cc3ccc4ccccc4n3)c2-c2ccc3c(c2)OCCO3)c(O)cc1O.
What is the InChIKey of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol?
The InChIKey is PGFLRVRNSIYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-2-17-13-21(24(34)15-23(17)33)27-28(19-8-10-25-26(14-19)36-12-11-35-25)32(31-30-27)16-20-9-7-18-5-3-4-6-22(18)29-20/h3-10,13-15,33-34H,2,11-12,16H2,1H3.
What are the key properties of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol?
4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol has a molecular weight of 480.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(quinolin-2-ylmethyl)triazol-4-yl]-6-ethylbenzene-1,3-diol is sourced from PubChem (CID 156565146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).