4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

C42H40F3NO5S — CID 157426877

IUPAC4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESCc1ccc(-c2ccc(C(Cc3ccc(C(=O)CCCS(=O)(=O)O)cc3)C(=O)Nc3ccc(-c4ccc(C)cc4C)c(C(F)(F)F)c3)cc2)c(C)c1
InChIInChI=1S/C42H40F3NO5S/c1-26-7-18-35(28(3)22-26)31-13-15-32(16-14-31)38(24-30-9-11-33(12-10-30)40(47)6-5-21-52(49,50)51)41(48)46-34-17-20-37(39(25-34)42(43,44)45)36-19-8-27(2)23-29(36)4/h7-20,22-23,25,38H,5-6,21,24H2,1-4H3,(H,46,48)(H,49,50,51)
InChIKeyBQBGUFHOEWLCAP-UHFFFAOYSA-N
MW727.85 g/mol
LogP10.09
Rot. Bonds12

About 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 157426877) has the molecular formula C42H40F3NO5S and a molecular weight of 727.85 g/mol. Its IUPAC name is 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
PubChem CID157426877
Molecular FormulaC42H40F3NO5S
Molecular Weight727.85 g/mol
Exact Mass727.26
IUPAC Name4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESCc1ccc(-c2ccc(C(Cc3ccc(C(=O)CCCS(=O)(=O)O)cc3)C(=O)Nc3ccc(-c4ccc(C)cc4C)c(C(F)(F)F)c3)cc2)c(C)c1
InChIInChI=1S/C42H40F3NO5S/c1-26-7-18-35(28(3)22-26)31-13-15-32(16-14-31)38(24-30-9-11-33(12-10-30)40(47)6-5-21-52(49,50)51)41(48)46-34-17-20-37(39(25-34)42(43,44)45)36-19-8-27(2)23-29(36)4/h7-20,22-23,25,38H,5-6,21,24H2,1-4H3,(H,46,48)(H,49,50,51)
InChIKeyBQBGUFHOEWLCAP-UHFFFAOYSA-N
XLogP10.09
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 157426877) is 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is Cc1ccc(-c2ccc(C(Cc3ccc(C(=O)CCCS(=O)(=O)O)cc3)C(=O)Nc3ccc(-c4ccc(C)cc4C)c(C(F)(F)F)c3)cc2)c(C)c1.
What is the InChIKey of 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The InChIKey is BQBGUFHOEWLCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F3NO5S/c1-26-7-18-35(28(3)22-26)31-13-15-32(16-14-31)38(24-30-9-11-33(12-10-30)40(47)6-5-21-52(49,50)51)41(48)46-34-17-20-37(39(25-34)42(43,44)45)36-19-8-27(2)23-29(36)4/h7-20,22-23,25,38H,5-6,21,24H2,1-4H3,(H,46,48)(H,49,50,51).
What are the key properties of 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 727.85 g/mol, XLogP of 10.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 157426877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).