4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide

C36H26Cl4F6N2O5 — CID 158768219

IUPAC4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide
SMILESCc1cc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O.Cc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H14Cl2F3NO3.C18H12Cl2F3NO2/c1-9-4-10(2-3-14(9)16(24)26)15(25)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11;1-9-4-10(2-3-14(9)17(24)26)16(25)8-15(18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,27H,8H2,1H3,(H2,24,26);2-8H,1H3,(H2,24,26)
InChIKeyIPNLDTBNQNJMKY-UHFFFAOYSA-N
MW822.41 g/mol
LogP9.65
Rot. Bonds9

About 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide (PubChem CID 158768219) has the molecular formula C36H26Cl4F6N2O5 and a molecular weight of 822.41 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide
PubChem CID158768219
Molecular FormulaC36H26Cl4F6N2O5
Molecular Weight822.41 g/mol
Exact Mass820.05
IUPAC Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide
SMILESCc1cc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O.Cc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H14Cl2F3NO3.C18H12Cl2F3NO2/c1-9-4-10(2-3-14(9)16(24)26)15(25)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11;1-9-4-10(2-3-14(9)17(24)26)16(25)8-15(18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,27H,8H2,1H3,(H2,24,26);2-8H,1H3,(H2,24,26)
InChIKeyIPNLDTBNQNJMKY-UHFFFAOYSA-N
XLogP9.65
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.41
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide (CID 158768219) is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide is Cc1cc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O.Cc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide?
The InChIKey is IPNLDTBNQNJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO3.C18H12Cl2F3NO2/c1-9-4-10(2-3-14(9)16(24)26)15(25)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11;1-9-4-10(2-3-14(9)17(24)26)16(25)8-15(18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,27H,8H2,1H3,(H2,24,26);2-8H,1H3,(H2,24,26).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide?
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide has a molecular weight of 822.41 g/mol, XLogP of 9.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide;4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide is sourced from PubChem (CID 158768219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).