(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate

C26H27O6- — CID 58822722

IUPAC(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
SMILESCCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C26H28O6/c1-2-29-25(26(27)28)19-20-9-11-21(12-10-20)30-17-6-18-31-22-13-15-24(16-14-22)32-23-7-4-3-5-8-23/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,27,28)/p-1/t25-/m0/s1
InChIKeyQTVFGQWILVTOFS-VWLOTQADSA-M
MW435.50 g/mol
LogP4.02
Rot. Bonds13

About (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate

(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate (PubChem CID 58822722) has the molecular formula C26H27O6- and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
PubChem CID58822722
Molecular FormulaC26H27O6-
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
SMILESCCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C26H28O6/c1-2-29-25(26(27)28)19-20-9-11-21(12-10-20)30-17-6-18-31-22-13-15-24(16-14-22)32-23-7-4-3-5-8-23/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,27,28)/p-1/t25-/m0/s1
InChIKeyQTVFGQWILVTOFS-VWLOTQADSA-M
XLogP4.02
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium
CID 163612866
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168739
2-ethoxy-3-[4-[2-[(4-phenoxyphenoxy)carbonyl-(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22230495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The IUPAC name of (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate (CID 58822722) is (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate is CCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The InChIKey is QTVFGQWILVTOFS-VWLOTQADSA-M. The full InChI is InChI=1S/C26H28O6/c1-2-29-25(26(27)28)19-20-9-11-21(12-10-20)30-17-6-18-31-22-13-15-24(16-14-22)32-23-7-4-3-5-8-23/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,27,28)/p-1/t25-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate has a molecular weight of 435.50 g/mol, XLogP of 4.02, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate is sourced from PubChem (CID 58822722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).