5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide

C25H19ClN4O3 — CID 1216011

IUPAC5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C25H19ClN4O3/c1-2-32-20-9-7-19(8-10-20)30-28-21-11-6-18(15-22(21)29-30)27-25(31)24-13-12-23(33-24)16-4-3-5-17(26)14-16/h3-15H,2H2,1H3,(H,27,31)
InChIKeyPPNZOYGCWJUJJK-UHFFFAOYSA-N
MW458.91 g/mol
LogP5.98
Rot. Bonds6

About 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide

5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide (PubChem CID 1216011) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
PubChem CID1216011
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C25H19ClN4O3/c1-2-32-20-9-7-19(8-10-20)30-28-21-11-6-18(15-22(21)29-30)27-25(31)24-13-12-23(33-24)16-4-3-5-17(26)14-16/h3-15H,2H2,1H3,(H,27,31)
InChIKeyPPNZOYGCWJUJJK-UHFFFAOYSA-N
XLogP5.98
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide (CID 1216011) is 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is PPNZOYGCWJUJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c1-2-32-20-9-7-19(8-10-20)30-28-21-11-6-18(15-22(21)29-30)27-25(31)24-13-12-23(33-24)16-4-3-5-17(26)14-16/h3-15H,2H2,1H3,(H,27,31).
What are the key properties of 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide?
5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 458.91 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 1216011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).