4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide

C18H12Cl2F3NO2 — CID 140660435

IUPAC4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide
SMILESNC(=O)c1ccc(CC(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F3NO2/c19-13-6-12(7-14(20)8-13)16(18(21,22)23)9-15(25)5-10-1-3-11(4-2-10)17(24)26/h1-4,6-9H,5H2,(H2,24,26)/b16-9-
InChIKeyGHQMTZXREDJISV-SXGWCWSVSA-N
MW402.20 g/mol
LogP4.85
Rot. Bonds5

About 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide

4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide (PubChem CID 140660435) has the molecular formula C18H12Cl2F3NO2 and a molecular weight of 402.20 g/mol. Its IUPAC name is 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide
PubChem CID140660435
Molecular FormulaC18H12Cl2F3NO2
Molecular Weight402.20 g/mol
Exact Mass401.02
IUPAC Name4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide
SMILESNC(=O)c1ccc(CC(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F3NO2/c19-13-6-12(7-14(20)8-13)16(18(21,22)23)9-15(25)5-10-1-3-11(4-2-10)17(24)26/h1-4,6-9H,5H2,(H2,24,26)/b16-9-
InChIKeyGHQMTZXREDJISV-SXGWCWSVSA-N
XLogP4.85
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide?
The IUPAC name of 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide (CID 140660435) is 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide.
What is the SMILES notation for 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide?
The canonical SMILES for 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide is NC(=O)c1ccc(CC(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide?
The InChIKey is GHQMTZXREDJISV-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO2/c19-13-6-12(7-14(20)8-13)16(18(21,22)23)9-15(25)5-10-1-3-11(4-2-10)17(24)26/h1-4,6-9H,5H2,(H2,24,26)/b16-9-.
What are the key properties of 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide?
4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide has a molecular weight of 402.20 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide is sourced from PubChem (CID 140660435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).