4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid

C34H30ClNO3 — CID 67490623

IUPAC4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid
SMILESCC(C)(C)c1ccc([C@H](Cc2ccc(C(=O)O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1
InChIInChI=1S/C34H30ClNO3/c1-34(2,3)28-15-11-24(12-16-28)30(19-22-7-9-25(10-8-22)33(37)38)31-21-32(39-36-31)27-6-4-5-26(20-27)23-13-17-29(35)18-14-23/h4-18,20-21,30H,19H2,1-3H3,(H,37,38)/t30-/m0/s1
InChIKeyJYFJQNWCEOOGGO-PMERELPUSA-N
MW536.07 g/mol
LogP9.03
Rot. Bonds7

About 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid

4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid (PubChem CID 67490623) has the molecular formula C34H30ClNO3 and a molecular weight of 536.07 g/mol. Its IUPAC name is 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid
PubChem CID67490623
Molecular FormulaC34H30ClNO3
Molecular Weight536.07 g/mol
Exact Mass535.19
IUPAC Name4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid
SMILESCC(C)(C)c1ccc([C@H](Cc2ccc(C(=O)O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1
InChIInChI=1S/C34H30ClNO3/c1-34(2,3)28-15-11-24(12-16-28)30(19-22-7-9-25(10-8-22)33(37)38)31-21-32(39-36-31)27-6-4-5-26(20-27)23-13-17-29(35)18-14-23/h4-18,20-21,30H,19H2,1-3H3,(H,37,38)/t30-/m0/s1
InChIKeyJYFJQNWCEOOGGO-PMERELPUSA-N
XLogP9.03
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid (CID 67490623) is 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid is CC(C)(C)c1ccc([C@H](Cc2ccc(C(=O)O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1.
What is the InChIKey of 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid?
The InChIKey is JYFJQNWCEOOGGO-PMERELPUSA-N. The full InChI is InChI=1S/C34H30ClNO3/c1-34(2,3)28-15-11-24(12-16-28)30(19-22-7-9-25(10-8-22)33(37)38)31-21-32(39-36-31)27-6-4-5-26(20-27)23-13-17-29(35)18-14-23/h4-18,20-21,30H,19H2,1-3H3,(H,37,38)/t30-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid?
4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid has a molecular weight of 536.07 g/mol, XLogP of 9.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 67490623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).