N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H20N4O4 — CID 1115184

IUPACN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIInChI=1S/C23H20N4O4/c1-2-29-18-7-5-17(6-8-18)27-25-19-9-4-16(14-20(19)26-27)24-23(28)15-3-10-21-22(13-15)31-12-11-30-21/h3-10,13-14H,2,11-12H2,1H3,(H,24,28)
InChIKeyJASVJCHFNVRDID-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.84
Rot. Bonds5

About N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1115184) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1115184
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIInChI=1S/C23H20N4O4/c1-2-29-18-7-5-17(6-8-18)27-25-19-9-4-16(14-20(19)26-27)24-23(28)15-3-10-21-22(13-15)31-12-11-30-21/h3-10,13-14H,2,11-12H2,1H3,(H,24,28)
InChIKeyJASVJCHFNVRDID-UHFFFAOYSA-N
XLogP3.84
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1115184) is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JASVJCHFNVRDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-2-29-18-7-5-17(6-8-18)27-25-19-9-4-16(14-20(19)26-27)24-23(28)15-3-10-21-22(13-15)31-12-11-30-21/h3-10,13-14H,2,11-12H2,1H3,(H,24,28).
What are the key properties of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1115184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).