2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid

C16H18ClNO3 — CID 81422591

IUPAC2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cc2nc3cccc(Cl)c3o2)CCCCC1
InChIInChI=1S/C16H18ClNO3/c17-11-5-4-6-12-15(11)21-13(18-12)9-16(10-14(19)20)7-2-1-3-8-16/h4-6H,1-3,7-10H2,(H,19,20)
InChIKeyRPHKGAMCVMNLGJ-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.45
Rot. Bonds4

About 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid

2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid (PubChem CID 81422591) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid
PubChem CID81422591
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cc2nc3cccc(Cl)c3o2)CCCCC1
InChIInChI=1S/C16H18ClNO3/c17-11-5-4-6-12-15(11)21-13(18-12)9-16(10-14(19)20)7-2-1-3-8-16/h4-6H,1-3,7-10H2,(H,19,20)
InChIKeyRPHKGAMCVMNLGJ-UHFFFAOYSA-N
XLogP4.45
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid (CID 81422591) is 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid is O=C(O)CC1(Cc2nc3cccc(Cl)c3o2)CCCCC1.
What is the InChIKey of 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid?
The InChIKey is RPHKGAMCVMNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-11-5-4-6-12-15(11)21-13(18-12)9-16(10-14(19)20)7-2-1-3-8-16/h4-6H,1-3,7-10H2,(H,19,20).
What are the key properties of 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid?
2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid has a molecular weight of 307.78 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 81422591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).