(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide

C23H22F3NO3 — CID 24676759

IUPAC(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC#Cc2cccc(C(F)(F)F)c2)ccc1OC(C)C
InChIInChI=1S/C23H22F3NO3/c1-16(2)30-20-11-9-18(15-21(20)29-3)10-12-22(28)27-13-5-7-17-6-4-8-19(14-17)23(24,25)26/h4,6,8-12,14-16H,13H2,1-3H3,(H,27,28)/b12-10+
InChIKeyAMILEUZCGUPDGU-ZRDIBKRKSA-N
MW417.43 g/mol
LogP4.68
Rot. Bonds6

About (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide (PubChem CID 24676759) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
PubChem CID24676759
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC#Cc2cccc(C(F)(F)F)c2)ccc1OC(C)C
InChIInChI=1S/C23H22F3NO3/c1-16(2)30-20-11-9-18(15-21(20)29-3)10-12-22(28)27-13-5-7-17-6-4-8-19(14-17)23(24,25)26/h4,6,8-12,14-16H,13H2,1-3H3,(H,27,28)/b12-10+
InChIKeyAMILEUZCGUPDGU-ZRDIBKRKSA-N
XLogP4.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4583303
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676756
(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676762
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26457029
(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676799
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794805
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
(E)-N-[2-(dimethylamino)-2-phenylethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55339283
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 18226893
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 31305879
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide (CID 24676759) is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCC#Cc2cccc(C(F)(F)F)c2)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The InChIKey is AMILEUZCGUPDGU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-16(2)30-20-11-9-18(15-21(20)29-3)10-12-22(28)27-13-5-7-17-6-4-8-19(14-17)23(24,25)26/h4,6,8-12,14-16H,13H2,1-3H3,(H,27,28)/b12-10+.
What are the key properties of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide has a molecular weight of 417.43 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide is sourced from PubChem (CID 24676759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).