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

C30H41NO5 — CID 19598025

IUPAC3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2cccc(CCCCCC(=O)N(C)C)c2CCC(=O)O)cc1
InChIInChI=1S/C30H41NO5/c1-31(2)29(32)16-9-6-8-13-25-14-11-15-28(27(25)21-22-30(33)34)36-23-10-5-4-7-12-24-17-19-26(35-3)20-18-24/h7,11-12,14-15,17-20H,4-6,8-10,13,16,21-23H2,1-3H3,(H,33,34)/b12-7+
InChIKeyFFBONUFAUYDASL-KPKJPENVSA-N
MW495.66 g/mol
LogP6.17
Rot. Bonds17

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

3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 19598025) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
PubChem CID19598025
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2cccc(CCCCCC(=O)N(C)C)c2CCC(=O)O)cc1
InChIInChI=1S/C30H41NO5/c1-31(2)29(32)16-9-6-8-13-25-14-11-15-28(27(25)21-22-30(33)34)36-23-10-5-4-7-12-24-17-19-26(35-3)20-18-24/h7,11-12,14-15,17-20H,4-6,8-10,13,16,21-23H2,1-3H3,(H,33,34)/b12-7+
InChIKeyFFBONUFAUYDASL-KPKJPENVSA-N
XLogP6.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598040
3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598069
3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598038
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598031
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
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-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid
CID 19911630
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598021
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
5-(2-carboxyethyl)-6-[6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
CID 3083433

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 19598025) is 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is COc1ccc(/C=C/CCCCOc2cccc(CCCCCC(=O)N(C)C)c2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The InChIKey is FFBONUFAUYDASL-KPKJPENVSA-N. The full InChI is InChI=1S/C30H41NO5/c1-31(2)29(32)16-9-6-8-13-25-14-11-15-28(27(25)21-22-30(33)34)36-23-10-5-4-7-12-24-17-19-26(35-3)20-18-24/h7,11-12,14-15,17-20H,4-6,8-10,13,16,21-23H2,1-3H3,(H,33,34)/b12-7+.
What are the key properties of 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 495.66 g/mol, XLogP of 6.17, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 19598025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).