2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid

C25H29NO6 — CID 22340972

IUPAC2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)OCC(OC(=O)c2ccccc2)c2ccccc2)CCCCC1
InChIInChI=1S/C25H29NO6/c27-22(28)16-25(14-8-3-9-15-25)18-26-24(30)31-17-21(19-10-4-1-5-11-19)32-23(29)20-12-6-2-7-13-20/h1-2,4-7,10-13,21H,3,8-9,14-18H2,(H,26,30)(H,27,28)
InChIKeyJCCJYSHEJZQMBV-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.74
Rot. Bonds9

About 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 22340972) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID22340972
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)OCC(OC(=O)c2ccccc2)c2ccccc2)CCCCC1
InChIInChI=1S/C25H29NO6/c27-22(28)16-25(14-8-3-9-15-25)18-26-24(30)31-17-21(19-10-4-1-5-11-19)32-23(29)20-12-6-2-7-13-20/h1-2,4-7,10-13,21H,3,8-9,14-18H2,(H,26,30)(H,27,28)
InChIKeyJCCJYSHEJZQMBV-UHFFFAOYSA-N
XLogP4.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid (CID 22340972) is 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNC(=O)OCC(OC(=O)c2ccccc2)c2ccccc2)CCCCC1.
What is the InChIKey of 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is JCCJYSHEJZQMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c27-22(28)16-25(14-8-3-9-15-25)18-26-24(30)31-17-21(19-10-4-1-5-11-19)32-23(29)20-12-6-2-7-13-20/h1-2,4-7,10-13,21H,3,8-9,14-18H2,(H,26,30)(H,27,28).
What are the key properties of 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 439.51 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 22340972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).