2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid

C17H21NO3 — CID 61037452

IUPAC2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid
SMILESCc1cccc2oc(CC3(CC(=O)O)CCCCC3)nc12
InChIInChI=1S/C17H21NO3/c1-12-6-5-7-13-16(12)18-14(21-13)10-17(11-15(19)20)8-3-2-4-9-17/h5-7H,2-4,8-11H2,1H3,(H,19,20)
InChIKeyZXBJJCULVAXJOB-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.10
Rot. Bonds4

About 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid

2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid (PubChem CID 61037452) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid
PubChem CID61037452
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid
SMILESCc1cccc2oc(CC3(CC(=O)O)CCCCC3)nc12
InChIInChI=1S/C17H21NO3/c1-12-6-5-7-13-16(12)18-14(21-13)10-17(11-15(19)20)8-3-2-4-9-17/h5-7H,2-4,8-11H2,1H3,(H,19,20)
InChIKeyZXBJJCULVAXJOB-UHFFFAOYSA-N
XLogP4.10
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid (CID 61037452) is 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid is Cc1cccc2oc(CC3(CC(=O)O)CCCCC3)nc12.
What is the InChIKey of 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid?
The InChIKey is ZXBJJCULVAXJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-6-5-7-13-16(12)18-14(21-13)10-17(11-15(19)20)8-3-2-4-9-17/h5-7H,2-4,8-11H2,1H3,(H,19,20).
What are the key properties of 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid?
2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 61037452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).