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

C40H34Cl2F3NO5S — CID 149307877

IUPAC4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESCc1cc(Cl)ccc1-c1ccc(C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(Cl)cc3C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C40H34Cl2F3NO5S/c1-24-20-30(41)13-16-33(24)27-9-11-28(12-10-27)36(22-26-5-7-29(8-6-26)38(47)4-3-19-52(49,50)51)39(48)46-32-15-18-35(37(23-32)40(43,44)45)34-17-14-31(42)21-25(34)2/h5-18,20-21,23,36H,3-4,19,22H2,1-2H3,(H,46,48)(H,49,50,51)
InChIKeyXYANPKIEINGMAA-UHFFFAOYSA-N
MW768.68 g/mol
LogP10.78
Rot. Bonds12

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

4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 149307877) has the molecular formula C40H34Cl2F3NO5S and a molecular weight of 768.68 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
PubChem CID149307877
Molecular FormulaC40H34Cl2F3NO5S
Molecular Weight768.68 g/mol
Exact Mass767.15
IUPAC Name4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESCc1cc(Cl)ccc1-c1ccc(C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(Cl)cc3C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C40H34Cl2F3NO5S/c1-24-20-30(41)13-16-33(24)27-9-11-28(12-10-27)36(22-26-5-7-29(8-6-26)38(47)4-3-19-52(49,50)51)39(48)46-32-15-18-35(37(23-32)40(43,44)45)34-17-14-31(42)21-25(34)2/h5-18,20-21,23,36H,3-4,19,22H2,1-2H3,(H,46,48)(H,49,50,51)
InChIKeyXYANPKIEINGMAA-UHFFFAOYSA-N
XLogP10.78
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.68
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 149307877) is 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is Cc1cc(Cl)ccc1-c1ccc(C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(Cl)cc3C)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The InChIKey is XYANPKIEINGMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34Cl2F3NO5S/c1-24-20-30(41)13-16-33(24)27-9-11-28(12-10-27)36(22-26-5-7-29(8-6-26)38(47)4-3-19-52(49,50)51)39(48)46-32-15-18-35(37(23-32)40(43,44)45)34-17-14-31(42)21-25(34)2/h5-18,20-21,23,36H,3-4,19,22H2,1-2H3,(H,46,48)(H,49,50,51).
What are the key properties of 4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 768.68 g/mol, XLogP of 10.78, 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-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 149307877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).