(2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate

C28H23F5N2O3 — CID 137472504

IUPAC(2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1ccc(CC)c(C(=O)C(=C)c2ccccc2-c2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C28H23F5N2O3/c1-3-17-11-12-19(26(34)38-27(35)25(29)30)14-23(17)24(36)16(2)21-9-4-5-10-22(21)18-7-6-8-20(13-18)37-15-28(31,32)33/h4-14,25,34-35H,2-3,15H2,1H3/b34-26-,35-27+
InChIKeyBOJAFTUBGSVAOT-HGXYVDRPSA-N
MW530.49 g/mol
LogP7.34
Rot. Bonds9

About (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate

(2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate (PubChem CID 137472504) has the molecular formula C28H23F5N2O3 and a molecular weight of 530.49 g/mol. Its IUPAC name is (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate.

Molecular Properties

Compound Name(2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate
PubChem CID137472504
Molecular FormulaC28H23F5N2O3
Molecular Weight530.49 g/mol
Exact Mass530.16
IUPAC Name(2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1ccc(CC)c(C(=O)C(=C)c2ccccc2-c2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C28H23F5N2O3/c1-3-17-11-12-19(26(34)38-27(35)25(29)30)14-23(17)24(36)16(2)21-9-4-5-10-22(21)18-7-6-8-20(13-18)37-15-28(31,32)33/h4-14,25,34-35H,2-3,15H2,1H3/b34-26-,35-27+
InChIKeyBOJAFTUBGSVAOT-HGXYVDRPSA-N
XLogP7.34
TPSA83.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate?
The IUPAC name of (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate (CID 137472504) is (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate.
What is the SMILES notation for (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate?
The canonical SMILES for (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate is [H]/N=C(\O/C(=N/[H])C(F)F)c1ccc(CC)c(C(=O)C(=C)c2ccccc2-c2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate?
The InChIKey is BOJAFTUBGSVAOT-HGXYVDRPSA-N. The full InChI is InChI=1S/C28H23F5N2O3/c1-3-17-11-12-19(26(34)38-27(35)25(29)30)14-23(17)24(36)16(2)21-9-4-5-10-22(21)18-7-6-8-20(13-18)37-15-28(31,32)33/h4-14,25,34-35H,2-3,15H2,1H3/b34-26-,35-27+.
What are the key properties of (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate?
(2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate has a molecular weight of 530.49 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoroethanimidoyl) 4-ethyl-3-[2-[2-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]prop-2-enoyl]benzenecarboximidate is sourced from PubChem (CID 137472504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).