2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid

C21H22ClN3O4 — CID 155124198

IUPAC2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(C(O)(Cn3cncn3)C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C21H22ClN3O4/c1-20(2,3)14-4-6-15(7-5-14)29-16-8-9-17(18(22)10-16)21(28,19(26)27)11-25-13-23-12-24-25/h4-10,12-13,28H,11H2,1-3H3,(H,26,27)
InChIKeyZVMZKYLSARQCSX-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.99
Rot. Bonds6

About 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid

2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 155124198) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID155124198
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(C(O)(Cn3cncn3)C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C21H22ClN3O4/c1-20(2,3)14-4-6-15(7-5-14)29-16-8-9-17(18(22)10-16)21(28,19(26)27)11-25-13-23-12-24-25/h4-10,12-13,28H,11H2,1-3H3,(H,26,27)
InChIKeyZVMZKYLSARQCSX-UHFFFAOYSA-N
XLogP3.99
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid with MolForge

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Related Compounds

methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588665
propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699
1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 124709759
methyl 2-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588731
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-phenylmethoxypropyl]-1,2,4-triazole
CID 71258628

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid (CID 155124198) is 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid is CC(C)(C)c1ccc(Oc2ccc(C(O)(Cn3cncn3)C(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is ZVMZKYLSARQCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-20(2,3)14-4-6-15(7-5-14)29-16-8-9-17(18(22)10-16)21(28,19(26)27)11-25-13-23-12-24-25/h4-10,12-13,28H,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid?
2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 415.88 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 155124198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).