4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid

C40H40Cl2O7S — CID 160876790

IUPAC4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid
SMILESCc1ccc(OC(CCOCC#Cc2ccc(Cl)cc2)C(=O)O)cc1.Cc1ccc(SC(CCOCC=Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H19ClO4.C20H21ClO3S/c2*1-15-4-10-18(11-5-15)25-19(20(22)23)12-14-24-13-2-3-16-6-8-17(21)9-7-16/h4-11,19H,12-14H2,1H3,(H,22,23);2-11,19H,12-14H2,1H3,(H,22,23)
InChIKeySMMQBUQHBBLAEM-UHFFFAOYSA-N
MW735.73 g/mol
LogP9.25
Rot. Bonds16

About 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid

4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid (PubChem CID 160876790) has the molecular formula C40H40Cl2O7S and a molecular weight of 735.73 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid
PubChem CID160876790
Molecular FormulaC40H40Cl2O7S
Molecular Weight735.73 g/mol
Exact Mass734.19
IUPAC Name4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid
SMILESCc1ccc(OC(CCOCC#Cc2ccc(Cl)cc2)C(=O)O)cc1.Cc1ccc(SC(CCOCC=Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H19ClO4.C20H21ClO3S/c2*1-15-4-10-18(11-5-15)25-19(20(22)23)12-14-24-13-2-3-16-6-8-17(21)9-7-16/h4-11,19H,12-14H2,1H3,(H,22,23);2-11,19H,12-14H2,1H3,(H,22,23)
InChIKeySMMQBUQHBBLAEM-UHFFFAOYSA-N
XLogP9.25
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.73
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid (CID 160876790) is 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid is Cc1ccc(OC(CCOCC#Cc2ccc(Cl)cc2)C(=O)O)cc1.Cc1ccc(SC(CCOCC=Cc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid?
The InChIKey is SMMQBUQHBBLAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4.C20H21ClO3S/c2*1-15-4-10-18(11-5-15)25-19(20(22)23)12-14-24-13-2-3-16-6-8-17(21)9-7-16/h4-11,19H,12-14H2,1H3,(H,22,23);2-11,19H,12-14H2,1H3,(H,22,23).
What are the key properties of 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid?
4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid has a molecular weight of 735.73 g/mol, XLogP of 9.25, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)prop-2-enoxy]-2-(4-methylphenyl)sulfanylbutanoic acid;4-[3-(4-chlorophenyl)prop-2-ynoxy]-2-(4-methylphenoxy)butanoic acid is sourced from PubChem (CID 160876790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).