4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid

C32H26Cl2O4 — CID 59214972

IUPAC4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid
SMILESCc1ccc(OC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H26Cl2O4/c1-21-2-18-30(28(20-21)29(35)17-7-23-5-13-26(33)14-6-23)38-31(32(36)37)19-8-22-3-9-24(10-4-22)25-11-15-27(34)16-12-25/h2-7,9-18,20,31H,8,19H2,1H3,(H,36,37)/b17-7+
InChIKeyZQLKMRCHQBLXCY-REZTVBANSA-N
MW545.46 g/mol
LogP8.33
Rot. Bonds10

About 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid

4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid (PubChem CID 59214972) has the molecular formula C32H26Cl2O4 and a molecular weight of 545.46 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid
PubChem CID59214972
Molecular FormulaC32H26Cl2O4
Molecular Weight545.46 g/mol
Exact Mass544.12
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid
SMILESCc1ccc(OC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H26Cl2O4/c1-21-2-18-30(28(20-21)29(35)17-7-23-5-13-26(33)14-6-23)38-31(32(36)37)19-8-22-3-9-24(10-4-22)25-11-15-27(34)16-12-25/h2-7,9-18,20,31H,8,19H2,1H3,(H,36,37)/b17-7+
InChIKeyZQLKMRCHQBLXCY-REZTVBANSA-N
XLogP8.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid (CID 59214972) is 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid is Cc1ccc(OC(CCc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid?
The InChIKey is ZQLKMRCHQBLXCY-REZTVBANSA-N. The full InChI is InChI=1S/C32H26Cl2O4/c1-21-2-18-30(28(20-21)29(35)17-7-23-5-13-26(33)14-6-23)38-31(32(36)37)19-8-22-3-9-24(10-4-22)25-11-15-27(34)16-12-25/h2-7,9-18,20,31H,8,19H2,1H3,(H,36,37)/b17-7+.
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid?
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid has a molecular weight of 545.46 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid is sourced from PubChem (CID 59214972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).