2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid

C25H25NO4 — CID 54500702

IUPAC2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCC=C(c2ccccc2)c2ccncc2)cc1)C(=O)O
InChIInChI=1S/C25H25NO4/c1-2-29-24(25(27)28)18-19-8-10-22(11-9-19)30-17-14-23(20-6-4-3-5-7-20)21-12-15-26-16-13-21/h3-16,24H,2,17-18H2,1H3,(H,27,28)
InChIKeyYCFCOVLTIVGDNV-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.62
Rot. Bonds10

About 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid

2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid (PubChem CID 54500702) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid
PubChem CID54500702
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCC=C(c2ccccc2)c2ccncc2)cc1)C(=O)O
InChIInChI=1S/C25H25NO4/c1-2-29-24(25(27)28)18-19-8-10-22(11-9-19)30-17-14-23(20-6-4-3-5-7-20)21-12-15-26-16-13-21/h3-16,24H,2,17-18H2,1H3,(H,27,28)
InChIKeyYCFCOVLTIVGDNV-UHFFFAOYSA-N
XLogP4.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[(E)-5-[4-[4-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 58864661
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10273235
(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841821
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid (CID 54500702) is 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid is CCOC(Cc1ccc(OCC=C(c2ccccc2)c2ccncc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid?
The InChIKey is YCFCOVLTIVGDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)18-19-8-10-22(11-9-19)30-17-14-23(20-6-4-3-5-7-20)21-12-15-26-16-13-21/h3-16,24H,2,17-18H2,1H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid?
2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid is sourced from PubChem (CID 54500702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).