4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid

C24H17Cl2N3O4 — CID 69370739

IUPAC4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CCNc2ccnc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)cc1
InChIInChI=1S/C24H17Cl2N3O4/c25-17-2-1-3-18(26)23(17)20-13-22(33-29-20)19-12-16(8-10-28-19)27-11-9-21(30)14-4-6-15(7-5-14)24(31)32/h1-8,10,12-13H,9,11H2,(H,27,28)(H,31,32)
InChIKeyUDIOLQJHQJGTNN-UHFFFAOYSA-N
MW482.32 g/mol
LogP6.09
Rot. Bonds8

About 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid

4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid (PubChem CID 69370739) has the molecular formula C24H17Cl2N3O4 and a molecular weight of 482.32 g/mol. Its IUPAC name is 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid
PubChem CID69370739
Molecular FormulaC24H17Cl2N3O4
Molecular Weight482.32 g/mol
Exact Mass481.06
IUPAC Name4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)CCNc2ccnc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)cc1
InChIInChI=1S/C24H17Cl2N3O4/c25-17-2-1-3-18(26)23(17)20-13-22(33-29-20)19-12-16(8-10-28-19)27-11-9-21(30)14-4-6-15(7-5-14)24(31)32/h1-8,10,12-13H,9,11H2,(H,27,28)(H,31,32)
InChIKeyUDIOLQJHQJGTNN-UHFFFAOYSA-N
XLogP6.09
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate
CID 69370978
2-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]pyrrolidine-1-carboxylic acid
CID 69370155
2,2-dichloro-N-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]acetamide;phenylmethanesulfonic acid
CID 158697376
2-[4-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]phenoxy]acetic acid
CID 90675654
(4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid
CID 86608879
1-(4-chlorophenyl)-3-(3-methylanilino)propan-1-one
CID 94283002
2-chloro-N-[3-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]phenyl]acetamide
CID 174462735
3-[2-chloro-4-(pyridine-4-carbonyl)anilino]-1-phenylpropan-1-one
CID 146590916
1-(4-tert-butylphenyl)-3-(3-fluoroanilino)propan-1-one
CID 17138754
2-(7-chloro-1-benzofuran-2-yl)pyridine-4-carboxylic acid
CID 115113759
5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117464297
2-[(2-phenyl-4-pyridinyl)amino]ethanol
CID 141200953

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid?
The IUPAC name of 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid (CID 69370739) is 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid.
What is the SMILES notation for 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid?
The canonical SMILES for 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid is O=C(O)c1ccc(C(=O)CCNc2ccnc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)cc1.
What is the InChIKey of 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid?
The InChIKey is UDIOLQJHQJGTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O4/c25-17-2-1-3-18(26)23(17)20-13-22(33-29-20)19-12-16(8-10-28-19)27-11-9-21(30)14-4-6-15(7-5-14)24(31)32/h1-8,10,12-13H,9,11H2,(H,27,28)(H,31,32).
What are the key properties of 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid?
4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid has a molecular weight of 482.32 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoic acid is sourced from PubChem (CID 69370739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).