(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one

C27H33F3N2O — CID 134192750

IUPAC(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)CCCCN(/C=C(\C)c1ccccc1)CC
InChIInChI=1S/C27H33F3N2O/c1-4-31(20-22(3)23-14-8-6-9-15-23)18-12-13-19-32(5-2)21-25(26(33)27(28,29)30)24-16-10-7-11-17-24/h6-11,14-17,20-21H,4-5,12-13,18-19H2,1-3H3/b22-20+,25-21-
InChIKeyVNYUIEJUAXBYGP-FJAVDCPESA-N
MW458.57 g/mol
LogP6.64
Rot. Bonds12

About (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one

(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one (PubChem CID 134192750) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
PubChem CID134192750
Molecular FormulaC27H33F3N2O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)CCCCN(/C=C(\C)c1ccccc1)CC
InChIInChI=1S/C27H33F3N2O/c1-4-31(20-22(3)23-14-8-6-9-15-23)18-12-13-19-32(5-2)21-25(26(33)27(28,29)30)24-16-10-7-11-17-24/h6-11,14-17,20-21H,4-5,12-13,18-19H2,1-3H3/b22-20+,25-21-
InChIKeyVNYUIEJUAXBYGP-FJAVDCPESA-N
XLogP6.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[ethyl-[4-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293830
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 134192725
2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate
CID 129294071
(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293857
(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane
CID 145337069
(E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one
CID 70608998
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
(E)-N-methyl-N-[4-[methyl-[(E)-3-phenylbut-2-enoyl]amino]butyl]-3-phenylbut-2-enamide
CID 166209803
4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
CID 70074758
(E)-4-(N-ethylanilino)-N,N-dimethyl-2-oxo-3-phenylbut-3-enamide
CID 129293986

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The IUPAC name of (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one (CID 134192750) is (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one is CCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)CCCCN(/C=C(\C)c1ccccc1)CC.
What is the InChIKey of (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The InChIKey is VNYUIEJUAXBYGP-FJAVDCPESA-N. The full InChI is InChI=1S/C27H33F3N2O/c1-4-31(20-22(3)23-14-8-6-9-15-23)18-12-13-19-32(5-2)21-25(26(33)27(28,29)30)24-16-10-7-11-17-24/h6-11,14-17,20-21H,4-5,12-13,18-19H2,1-3H3/b22-20+,25-21-.
What are the key properties of (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one has a molecular weight of 458.57 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one is sourced from PubChem (CID 134192750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).