(Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate

C33H37Cl3F3NO3 — CID 144750368

IUPAC(Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate
SMILESC=C(Cc1ccccc1)C(=O)OCC.CC.CC.CNc1cc(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H11Cl3F3NO.C12H14O2.2C2H6/c1-24-15-6-9(2-3-14(15)20)16(25)8-13(17(21,22)23)10-4-11(18)7-12(19)5-10;1-3-14-12(13)10(2)9-11-7-5-4-6-8-11;2*1-2/h2-8,24H,1H3;4-8H,2-3,9H2,1H3;2*1-2H3/b13-8-;;;
InChIKeyGGEHDJXMLBAWEK-MDRPGQOLSA-N
MW659.02 g/mol
LogP10.92
Rot. Bonds8

About (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate

(Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate (PubChem CID 144750368) has the molecular formula C33H37Cl3F3NO3 and a molecular weight of 659.02 g/mol. Its IUPAC name is (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate.

Molecular Properties

Compound Name(Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate
PubChem CID144750368
Molecular FormulaC33H37Cl3F3NO3
Molecular Weight659.02 g/mol
Exact Mass657.18
IUPAC Name(Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate
SMILESC=C(Cc1ccccc1)C(=O)OCC.CC.CC.CNc1cc(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H11Cl3F3NO.C12H14O2.2C2H6/c1-24-15-6-9(2-3-14(15)20)16(25)8-13(17(21,22)23)10-4-11(18)7-12(19)5-10;1-3-14-12(13)10(2)9-11-7-5-4-6-8-11;2*1-2/h2-8,24H,1H3;4-8H,2-3,9H2,1H3;2*1-2H3/b13-8-;;;
InChIKeyGGEHDJXMLBAWEK-MDRPGQOLSA-N
XLogP10.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.02
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate with MolForge

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Related Compounds

ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate
CID 57466037
benzyl 3-[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]-3-fluoroazetidine-1-carboxylate
CID 78147799
4-[(Z)-4-(3,5-dichlorophenyl)-5,5,5-trifluoro-2-oxopent-3-enyl]benzamide
CID 140660435
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
CID 103231328
ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
CID 58338611
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 87515012
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
CID 141356807
(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one
CID 71042648
methyl 2-benzylprop-2-enoate
CID 575761
2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)
CID 174947612

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate?
The IUPAC name of (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate (CID 144750368) is (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate.
What is the SMILES notation for (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate?
The canonical SMILES for (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate is C=C(Cc1ccccc1)C(=O)OCC.CC.CC.CNc1cc(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate?
The InChIKey is GGEHDJXMLBAWEK-MDRPGQOLSA-N. The full InChI is InChI=1S/C17H11Cl3F3NO.C12H14O2.2C2H6/c1-24-15-6-9(2-3-14(15)20)16(25)8-13(17(21,22)23)10-4-11(18)7-12(19)5-10;1-3-14-12(13)10(2)9-11-7-5-4-6-8-11;2*1-2/h2-8,24H,1H3;4-8H,2-3,9H2,1H3;2*1-2H3/b13-8-;;;.
What are the key properties of (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate?
(Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate has a molecular weight of 659.02 g/mol, XLogP of 10.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate is sourced from PubChem (CID 144750368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).