3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide

C25H33ClN4O4 — CID 58604139

IUPAC3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide
SMILESCCC(COCCO)NC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H33ClN4O4/c1-5-18(15-34-11-10-31)27-23(32)9-6-16-12-19(25(2,3)4)24(33)22(13-16)30-28-20-8-7-17(26)14-21(20)29-30/h7-8,12-14,18,31,33H,5-6,9-11,15H2,1-4H3,(H,27,32)
InChIKeyNHNNOWSPGSPOOI-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.91
Rot. Bonds10

About 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide

3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide (PubChem CID 58604139) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide
PubChem CID58604139
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide
SMILESCCC(COCCO)NC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H33ClN4O4/c1-5-18(15-34-11-10-31)27-23(32)9-6-16-12-19(25(2,3)4)24(33)22(13-16)30-28-20-8-7-17(26)14-21(20)29-30/h7-8,12-14,18,31,33H,5-6,9-11,15H2,1-4H3,(H,27,32)
InChIKeyNHNNOWSPGSPOOI-UHFFFAOYSA-N
XLogP3.91
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide?
The IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide (CID 58604139) is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide.
What is the SMILES notation for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide?
The canonical SMILES for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide is CCC(COCCO)NC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide?
The InChIKey is NHNNOWSPGSPOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-5-18(15-34-11-10-31)27-23(32)9-6-16-12-19(25(2,3)4)24(33)22(13-16)30-28-20-8-7-17(26)14-21(20)29-30/h7-8,12-14,18,31,33H,5-6,9-11,15H2,1-4H3,(H,27,32).
What are the key properties of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide?
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide has a molecular weight of 489.02 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide is sourced from PubChem (CID 58604139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).