3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C31H43NO7 — CID 22232089

IUPAC3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC2CCCCC2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O
InChIInChI=1S/C31H43NO7/c1-4-37-29(30(33)34)22-25-13-15-26(16-14-25)38-20-19-32(18-8-11-24-9-6-5-7-10-24)31(35)39-28-21-23(2)12-17-27(28)36-3/h12-17,21,24,29H,4-11,18-20,22H2,1-3H3,(H,33,34)
InChIKeyUGNHFDWIJKPXJS-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.28
Rot. Bonds15

About 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232089) has the molecular formula C31H43NO7 and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232089
Molecular FormulaC31H43NO7
Molecular Weight541.69 g/mol
Exact Mass541.30
IUPAC Name3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC2CCCCC2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O
InChIInChI=1S/C31H43NO7/c1-4-37-29(30(33)34)22-25-13-15-26(16-14-25)38-20-19-32(18-8-11-24-9-6-5-7-10-24)31(35)39-28-21-23(2)12-17-27(28)36-3/h12-17,21,24,29H,4-11,18-20,22H2,1-3H3,(H,33,34)
InChIKeyUGNHFDWIJKPXJS-UHFFFAOYSA-N
XLogP6.28
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234213
2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22233412
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231222
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233818
3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234016
2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22230445
3-[4-[2-[(4-chlorophenoxy)carbonyl-(4-cyclohexylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229515
3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232422
3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231094
3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234561
3-[4-[2-[4-cyclohexylbutyl(2-methylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229772
3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234023

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232089) is 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCC2CCCCC2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is UGNHFDWIJKPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO7/c1-4-37-29(30(33)34)22-25-13-15-26(16-14-25)38-20-19-32(18-8-11-24-9-6-5-7-10-24)31(35)39-28-21-23(2)12-17-27(28)36-3/h12-17,21,24,29H,4-11,18-20,22H2,1-3H3,(H,33,34).
What are the key properties of 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 541.69 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-cyclohexylpropyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).