3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid

C30H30O7S — CID 14739825

IUPAC3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid
SMILESCS(=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIInChI=1S/C30H30O7S/c1-38(36)26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
InChIKeyDKCYCURZFYCADF-QPJJXVBHSA-N
MW534.63 g/mol
LogP5.63
Rot. Bonds14

About 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid

3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid (PubChem CID 14739825) has the molecular formula C30H30O7S and a molecular weight of 534.63 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid
PubChem CID14739825
Molecular FormulaC30H30O7S
Molecular Weight534.63 g/mol
Exact Mass534.17
IUPAC Name3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid
SMILESCS(=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIInChI=1S/C30H30O7S/c1-38(36)26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
InChIKeyDKCYCURZFYCADF-QPJJXVBHSA-N
XLogP5.63
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19745155
3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54239591
3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid
CID 15115489
3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598031
3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid
CID 19745175
3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598069
3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
CID 14739656
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
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 15435855
3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598021
tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 19598037

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid (CID 14739825) is 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid is CS(=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid?
The InChIKey is DKCYCURZFYCADF-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H30O7S/c1-38(36)26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+.
What are the key properties of 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid?
3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid has a molecular weight of 534.63 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]benzoyl]benzoic acid is sourced from PubChem (CID 14739825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).