(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide

C27H17ClF3NO5 — CID 6148734

IUPAC(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(C(=O)/C=C/c1ccccc1)C1OC(=O)c2ccccc21
InChIInChI=1S/C27H17ClF3NO5/c28-20-12-11-16(14-19(20)27(29,30)31)32-25(35)23(34)22(21(33)13-10-15-6-2-1-3-7-15)24-17-8-4-5-9-18(17)26(36)37-24/h1-14,22,24H,(H,32,35)/b13-10+
InChIKeyOELAZIOOJNXHDH-JLHYYAGUSA-N
MW527.88 g/mol
LogP5.68
Rot. Bonds7

About (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide

(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide (PubChem CID 6148734) has the molecular formula C27H17ClF3NO5 and a molecular weight of 527.88 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
PubChem CID6148734
Molecular FormulaC27H17ClF3NO5
Molecular Weight527.88 g/mol
Exact Mass527.07
IUPAC Name(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(C(=O)/C=C/c1ccccc1)C1OC(=O)c2ccccc21
InChIInChI=1S/C27H17ClF3NO5/c28-20-12-11-16(14-19(20)27(29,30)31)32-25(35)23(34)22(21(33)13-10-15-6-2-1-3-7-15)24-17-8-4-5-9-18(17)26(36)37-24/h1-14,22,24H,(H,32,35)/b13-10+
InChIKeyOELAZIOOJNXHDH-JLHYYAGUSA-N
XLogP5.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
CID 98385550
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98389719
(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98390390
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 4072285
3-[4-chloro-3-(trifluoromethyl)anilino]-3H-2-benzofuran-1-one
CID 5141203
(3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide
CID 98394680
N'-benzhydryl-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108507995
3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21142282
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylethenesulfonamide
CID 8523325
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2-fluorophenyl)oxamide
CID 108515782

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide?
The IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide (CID 6148734) is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide.
What is the SMILES notation for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide?
The canonical SMILES for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(C(=O)/C=C/c1ccccc1)C1OC(=O)c2ccccc21.
What is the InChIKey of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide?
The InChIKey is OELAZIOOJNXHDH-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H17ClF3NO5/c28-20-12-11-16(14-19(20)27(29,30)31)32-25(35)23(34)22(21(33)13-10-15-6-2-1-3-7-15)24-17-8-4-5-9-18(17)26(36)37-24/h1-14,22,24H,(H,32,35)/b13-10+.
What are the key properties of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide?
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide has a molecular weight of 527.88 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide is sourced from PubChem (CID 6148734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).