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

C30H39NO6 — CID 19598040

IUPAC3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2cccc(C(=O)CCCCC(=O)N(C)C)c2CCC(=O)O)cc1
InChIInChI=1S/C30H39NO6/c1-31(2)29(33)15-8-7-13-27(32)25-12-10-14-28(26(25)20-21-30(34)35)37-22-9-5-4-6-11-23-16-18-24(36-3)19-17-23/h6,10-12,14,16-19H,4-5,7-9,13,15,20-22H2,1-3H3,(H,34,35)/b11-6+
InChIKeyJYXKWVGJISBYMQ-IZZDOVSWSA-N
MW509.64 g/mol
LogP5.81
Rot. Bonds17

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

3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 19598040) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
PubChem CID19598040
Molecular FormulaC30H39NO6
Molecular Weight509.64 g/mol
Exact Mass509.28
IUPAC Name3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2cccc(C(=O)CCCCC(=O)N(C)C)c2CCC(=O)O)cc1
InChIInChI=1S/C30H39NO6/c1-31(2)29(33)15-8-7-13-27(32)25-12-10-14-28(26(25)20-21-30(34)35)37-22-9-5-4-6-11-23-16-18-24(36-3)19-17-23/h6,10-12,14,16-19H,4-5,7-9,13,15,20-22H2,1-3H3,(H,34,35)/b11-6+
InChIKeyJYXKWVGJISBYMQ-IZZDOVSWSA-N
XLogP5.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598025
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-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598021
3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54119134
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
(E)-1-(2-methoxyphenyl)-6-phenylhex-5-en-1-one
CID 162420049
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 15435855
3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid
CID 19957444

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 19598040) is 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is COc1ccc(/C=C/CCCCOc2cccc(C(=O)CCCCC(=O)N(C)C)c2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The InChIKey is JYXKWVGJISBYMQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C30H39NO6/c1-31(2)29(33)15-8-7-13-27(32)25-12-10-14-28(26(25)20-21-30(34)35)37-22-9-5-4-6-11-23-16-18-24(36-3)19-17-23/h6,10-12,14,16-19H,4-5,7-9,13,15,20-22H2,1-3H3,(H,34,35)/b11-6+.
What are the key properties of 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 509.64 g/mol, XLogP of 5.81, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(dimethylamino)-6-oxohexanoyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 19598040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).