4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid

C22H23NO4 — CID 162664830

IUPAC4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1cccc(Cc2nc3cc(OC4CCC(C(=O)O)CC4)ccc3o2)c1
InChIInChI=1S/C22H23NO4/c1-14-3-2-4-15(11-14)12-21-23-19-13-18(9-10-20(19)27-21)26-17-7-5-16(6-8-17)22(24)25/h2-4,9-11,13,16-17H,5-8,12H2,1H3,(H,24,25)
InChIKeyLYJYILNJZPLLDQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.75
Rot. Bonds5

About 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid

4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 162664830) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid
PubChem CID162664830
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1cccc(Cc2nc3cc(OC4CCC(C(=O)O)CC4)ccc3o2)c1
InChIInChI=1S/C22H23NO4/c1-14-3-2-4-15(11-14)12-21-23-19-13-18(9-10-20(19)27-21)26-17-7-5-16(6-8-17)22(24)25/h2-4,9-11,13,16-17H,5-8,12H2,1H3,(H,24,25)
InChIKeyLYJYILNJZPLLDQ-UHFFFAOYSA-N
XLogP4.75
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid (CID 162664830) is 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid is Cc1cccc(Cc2nc3cc(OC4CCC(C(=O)O)CC4)ccc3o2)c1.
What is the InChIKey of 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is LYJYILNJZPLLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14-3-2-4-15(11-14)12-21-23-19-13-18(9-10-20(19)27-21)26-17-7-5-16(6-8-17)22(24)25/h2-4,9-11,13,16-17H,5-8,12H2,1H3,(H,24,25).
What are the key properties of 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid?
4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methylphenyl)methyl]-1,3-benzoxazol-5-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162664830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).