3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

C22H26O6 — CID 76723954

IUPAC3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCC=Cc2ccc(OC)c(OC)c2)cc1)C(=O)O
InChIInChI=1S/C22H26O6/c1-4-27-21(22(23)24)15-17-7-10-18(11-8-17)28-13-5-6-16-9-12-19(25-2)20(14-16)26-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,23,24)
InChIKeySKXRJANLTPLANC-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.83
Rot. Bonds11

About 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 76723954) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID76723954
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCC=Cc2ccc(OC)c(OC)c2)cc1)C(=O)O
InChIInChI=1S/C22H26O6/c1-4-27-21(22(23)24)15-17-7-10-18(11-8-17)28-13-5-6-16-9-12-19(25-2)20(14-16)26-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,23,24)
InChIKeySKXRJANLTPLANC-UHFFFAOYSA-N
XLogP3.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 16747684
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842963
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 21102408
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435
3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68560279
2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10117177
ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280973
3-[4-[(Z)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 59064582
3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 18522371
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (CID 76723954) is 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCC=Cc2ccc(OC)c(OC)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is SKXRJANLTPLANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-4-27-21(22(23)24)15-17-7-10-18(11-8-17)28-13-5-6-16-9-12-19(25-2)20(14-16)26-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 386.44 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 76723954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).