3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

C24H29NO5 — CID 19598031

IUPAC3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(NC(C)=O)cc2CCC(=O)O)cc1
InChIInChI=1S/C24H29NO5/c1-18(26)25-21-11-14-23(20(17-21)10-15-24(27)28)30-16-6-4-3-5-7-19-8-12-22(29-2)13-9-19/h5,7-9,11-14,17H,3-4,6,10,15-16H2,1-2H3,(H,25,26)(H,27,28)/b7-5+
InChIKeyWUNRXHHCXYGQJS-FNORWQNLSA-N
MW411.50 g/mol
LogP4.93
Rot. Bonds12

About 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 19598031) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
PubChem CID19598031
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(NC(C)=O)cc2CCC(=O)O)cc1
InChIInChI=1S/C24H29NO5/c1-18(26)25-21-11-14-23(20(17-21)10-15-24(27)28)30-16-6-4-3-5-7-19-8-12-22(29-2)13-9-19/h5,7-9,11-14,17H,3-4,6,10,15-16H2,1-2H3,(H,25,26)(H,27,28)/b7-5+
InChIKeyWUNRXHHCXYGQJS-FNORWQNLSA-N
XLogP4.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54119134
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 15435855
3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598069
3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598021
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid
CID 19911630
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 19598037
3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598038
3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598025
3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54239591
5-(2-carboxyethyl)-6-[6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
CID 3083433
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465

Frequently Asked Questions

What is the IUPAC name of 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 19598031) is 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is COc1ccc(/C=C/CCCCOc2ccc(NC(C)=O)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The InChIKey is WUNRXHHCXYGQJS-FNORWQNLSA-N. The full InChI is InChI=1S/C24H29NO5/c1-18(26)25-21-11-14-23(20(17-21)10-15-24(27)28)30-16-6-4-3-5-7-19-8-12-22(29-2)13-9-19/h5,7-9,11-14,17H,3-4,6,10,15-16H2,1-2H3,(H,25,26)(H,27,28)/b7-5+.
What are the key properties of 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 19598031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).