2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid

C25H29NO6 — CID 174684840

IUPAC2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid
SMILESNC(C(=O)OCCc1ccccc1OC(=O)c1ccccc1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C25H29NO6/c26-22(25(17-21(27)28)14-7-2-8-15-25)24(30)31-16-13-18-9-5-6-12-20(18)32-23(29)19-10-3-1-4-11-19/h1,3-6,9-12,22H,2,7-8,13-17,26H2,(H,27,28)
InChIKeyUHQCDLGURZBWPX-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.74
Rot. Bonds9

About 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 174684840) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID174684840
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid
SMILESNC(C(=O)OCCc1ccccc1OC(=O)c1ccccc1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C25H29NO6/c26-22(25(17-21(27)28)14-7-2-8-15-25)24(30)31-16-13-18-9-5-6-12-20(18)32-23(29)19-10-3-1-4-11-19/h1,3-6,9-12,22H,2,7-8,13-17,26H2,(H,27,28)
InChIKeyUHQCDLGURZBWPX-UHFFFAOYSA-N
XLogP3.74
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[1-[1-amino-2-oxo-2-(2-oxo-1,2-diphenylethoxy)ethyl]cyclohexyl]acetic acid
CID 90807412
[2-(3-oxobutyl)phenyl] benzoate
CID 143135304
3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
CID 139611106
2-[1-(1-amino-2-oxopropyl)cyclohexyl]acetic acid
CID 70185847
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536
2-[2-(chloromethyl)phenyl]ethyl benzoate
CID 2794926
3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91742982
[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate
CID 172566863
[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate
CID 172567177
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959210
1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69150420

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid (CID 174684840) is 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid is NC(C(=O)OCCc1ccccc1OC(=O)c1ccccc1)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is UHQCDLGURZBWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c26-22(25(17-21(27)28)14-7-2-8-15-25)24(30)31-16-13-18-9-5-6-12-20(18)32-23(29)19-10-3-1-4-11-19/h1,3-6,9-12,22H,2,7-8,13-17,26H2,(H,27,28).
What are the key properties of 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 439.51 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-amino-2-[2-(2-benzoyloxyphenyl)ethoxy]-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 174684840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).