(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid

C30H28O6 — CID 142194230

IUPAC(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
SMILESO=C(O)[C@@H](O)Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(-c2ccccc2O)c1
InChIInChI=1S/C30H28O6/c31-27-10-5-4-9-25(27)26-19-21(20-28(32)30(33)34)11-16-29(26)36-18-6-17-35-24-14-12-23(13-15-24)22-7-2-1-3-8-22/h1-5,7-16,19,28,31-32H,6,17-18,20H2,(H,33,34)/t28-/m0/s1
InChIKeyGVYUOMJEVABKNM-NDEPHWFRSA-N
MW484.55 g/mol
LogP5.56
Rot. Bonds11

About (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid

(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 142194230) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
PubChem CID142194230
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
SMILESO=C(O)[C@@H](O)Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(-c2ccccc2O)c1
InChIInChI=1S/C30H28O6/c31-27-10-5-4-9-25(27)26-19-21(20-28(32)30(33)34)11-16-29(26)36-18-6-17-35-24-14-12-23(13-15-24)22-7-2-1-3-8-22/h1-5,7-16,19,28,31-32H,6,17-18,20H2,(H,33,34)/t28-/m0/s1
InChIKeyGVYUOMJEVABKNM-NDEPHWFRSA-N
XLogP5.56
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
CID 141111710
ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
CID 142194138
ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol
CID 142194023
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
2-hydroxy-3-[4-[3-(4-phenylphenoxy)prop-1-ynyl]phenyl]propanoic acid
CID 142194155
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate
CID 142194126
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
2-amino-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]propanoic acid
CID 170879962
3-[3,4-bis(prop-2-enoxy)phenyl]-2-hydroxypropanoic acid
CID 10956821
(2S)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-2-hydroxypropanoic acid
CID 174172244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid (CID 142194230) is (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid is O=C(O)[C@@H](O)Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(-c2ccccc2O)c1.
What is the InChIKey of (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is GVYUOMJEVABKNM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28O6/c31-27-10-5-4-9-25(27)26-19-21(20-28(32)30(33)34)11-16-29(26)36-18-6-17-35-24-14-12-23(13-15-24)22-7-2-1-3-8-22/h1-5,7-16,19,28,31-32H,6,17-18,20H2,(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 142194230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).