2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid

C26H27NO6 — CID 22988736

IUPAC2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(OC(=O)Nc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H27NO6/c1-2-31-24(25(28)29)18-20-10-12-22(13-11-20)32-17-16-19-8-14-23(15-9-19)33-26(30)27-21-6-4-3-5-7-21/h3-15,24H,2,16-18H2,1H3,(H,27,30)(H,28,29)
InChIKeyHWJUDAPQAUSTBM-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.95
Rot. Bonds11

About 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 22988736) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID22988736
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(OC(=O)Nc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H27NO6/c1-2-31-24(25(28)29)18-20-10-12-22(13-11-20)32-17-16-19-8-14-23(15-9-19)33-26(30)27-21-6-4-3-5-7-21/h3-15,24H,2,16-18H2,1H3,(H,27,30)(H,28,29)
InChIKeyHWJUDAPQAUSTBM-UHFFFAOYSA-N
XLogP4.95
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
(2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid
CID 57156580
ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
CID 157427417
2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234057
[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
CID 175073287
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22230245

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid (CID 22988736) is 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCc2ccc(OC(=O)Nc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is HWJUDAPQAUSTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-2-31-24(25(28)29)18-20-10-12-22(13-11-20)32-17-16-19-8-14-23(15-9-19)33-26(30)27-21-6-4-3-5-7-21/h3-15,24H,2,16-18H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 449.50 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22988736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).