5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid

C20H21N3O4 — CID 54028554

IUPAC5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid
SMILESCC(=CCC(O)(COc1ccc(C)cc1)n1nc2ccccc2n1)C(=O)O
InChIInChI=1S/C20H21N3O4/c1-14-7-9-16(10-8-14)27-13-20(26,12-11-15(2)19(24)25)23-21-17-5-3-4-6-18(17)22-23/h3-11,26H,12-13H2,1-2H3,(H,24,25)
InChIKeyLDYDNJHENKACEZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.88
Rot. Bonds7

About 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid

5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid (PubChem CID 54028554) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid.

Molecular Properties

Compound Name5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid
PubChem CID54028554
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid
SMILESCC(=CCC(O)(COc1ccc(C)cc1)n1nc2ccccc2n1)C(=O)O
InChIInChI=1S/C20H21N3O4/c1-14-7-9-16(10-8-14)27-13-20(26,12-11-15(2)19(24)25)23-21-17-5-3-4-6-18(17)22-23/h3-11,26H,12-13H2,1-2H3,(H,24,25)
InChIKeyLDYDNJHENKACEZ-UHFFFAOYSA-N
XLogP2.88
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid?
The IUPAC name of 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid (CID 54028554) is 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid.
What is the SMILES notation for 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid?
The canonical SMILES for 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid is CC(=CCC(O)(COc1ccc(C)cc1)n1nc2ccccc2n1)C(=O)O.
What is the InChIKey of 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid?
The InChIKey is LDYDNJHENKACEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-7-9-16(10-8-14)27-13-20(26,12-11-15(2)19(24)25)23-21-17-5-3-4-6-18(17)22-23/h3-11,26H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid?
5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-2-yl)-5-hydroxy-2-methyl-6-(4-methylphenoxy)hex-2-enoic acid is sourced from PubChem (CID 54028554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).