2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

C33H27ClN2O6 — CID 157469854

IUPAC2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H15NO3.C16H12ClNO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9,11H,10H2,1H3,(H,20,21);2-9H,1H3,(H,19,20)
InChIKeyBUXFKPVKNBDOIW-UHFFFAOYSA-N
MW583.04 g/mol
LogP7.37
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (PubChem CID 157469854) has the molecular formula C33H27ClN2O6 and a molecular weight of 583.04 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
PubChem CID157469854
Molecular FormulaC33H27ClN2O6
Molecular Weight583.04 g/mol
Exact Mass582.16
IUPAC Name2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H15NO3.C16H12ClNO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9,11H,10H2,1H3,(H,20,21);2-9H,1H3,(H,19,20)
InChIKeyBUXFKPVKNBDOIW-UHFFFAOYSA-N
XLogP7.37
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170846881
CID 170846881
2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
CID 91677921
2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
CID 24757049
2-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3H-isoindol-1-one
CID 91677870
5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 50882284
4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
CID 129318869
butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652023
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid
CID 67405884
2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
CID 132797663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (CID 157469854) is 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The InChIKey is BUXFKPVKNBDOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3.C16H12ClNO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9,11H,10H2,1H3,(H,20,21);2-9H,1H3,(H,19,20).
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid has a molecular weight of 583.04 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 157469854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).