4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid

C18H13Cl2NO4 — CID 155540995

IUPAC4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
SMILESCCOc1c(Cl)cc(-c2cnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIInChI=1S/C18H13Cl2NO4/c1-2-24-16-13(19)7-12(8-14(16)20)15-9-21-17(25-15)10-3-5-11(6-4-10)18(22)23/h3-9H,2H2,1H3,(H,22,23)
InChIKeyPNCYUHNQVYHNOF-UHFFFAOYSA-N
MW378.21 g/mol
LogP5.41
Rot. Bonds5

About 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid

4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid (PubChem CID 155540995) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
PubChem CID155540995
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
SMILESCCOc1c(Cl)cc(-c2cnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIInChI=1S/C18H13Cl2NO4/c1-2-24-16-13(19)7-12(8-14(16)20)15-9-21-17(25-15)10-3-5-11(6-4-10)18(22)23/h3-9H,2H2,1H3,(H,22,23)
InChIKeyPNCYUHNQVYHNOF-UHFFFAOYSA-N
XLogP5.41
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.21
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid (CID 155540995) is 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid is CCOc1c(Cl)cc(-c2cnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl.
What is the InChIKey of 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid?
The InChIKey is PNCYUHNQVYHNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c1-2-24-16-13(19)7-12(8-14(16)20)15-9-21-17(25-15)10-3-5-11(6-4-10)18(22)23/h3-9H,2H2,1H3,(H,22,23).
What are the key properties of 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid?
4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid has a molecular weight of 378.21 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid is sourced from PubChem (CID 155540995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).