4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid

C23H20ClNO4 — CID 141330817

IUPAC4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(c1ccc(-c2cnc(C3CCC(C(=O)O)CC3)o2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H20ClNO4/c24-19-4-2-1-3-18(19)21(26)15-7-5-14(6-8-15)20-13-25-22(29-20)16-9-11-17(12-10-16)23(27)28/h1-8,13,16-17H,9-12H2,(H,27,28)
InChIKeyOAKDFVLYTZSQDN-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.58
Rot. Bonds5

About 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 141330817) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID141330817
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(c1ccc(-c2cnc(C3CCC(C(=O)O)CC3)o2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H20ClNO4/c24-19-4-2-1-3-18(19)21(26)15-7-5-14(6-8-15)20-13-25-22(29-20)16-9-11-17(12-10-16)23(27)28/h1-8,13,16-17H,9-12H2,(H,27,28)
InChIKeyOAKDFVLYTZSQDN-UHFFFAOYSA-N
XLogP5.58
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid (CID 141330817) is 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid is O=C(c1ccc(-c2cnc(C3CCC(C(=O)O)CC3)o2)cc1)c1ccccc1Cl.
What is the InChIKey of 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OAKDFVLYTZSQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c24-19-4-2-1-3-18(19)21(26)15-7-5-14(6-8-15)20-13-25-22(29-20)16-9-11-17(12-10-16)23(27)28/h1-8,13,16-17H,9-12H2,(H,27,28).
What are the key properties of 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 409.87 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-chlorobenzoyl)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141330817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).