ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate

C19H16F3NO5 — CID 162745396

IUPACethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1ccc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16F3NO5/c1-3-26-18(25)15(10-27-16-8-11(2)17(24)28-16)23-7-6-12-9-13(19(20,21)22)4-5-14(12)23/h4-10,16H,3H2,1-2H3/b15-10-
InChIKeyGOSYJDRSHUOQPW-GDNBJRDFSA-N
MW395.33 g/mol
LogP3.87
Rot. Bonds5

About ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate

ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate (PubChem CID 162745396) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate
PubChem CID162745396
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Nameethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1ccc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16F3NO5/c1-3-26-18(25)15(10-27-16-8-11(2)17(24)28-16)23-7-6-12-9-13(19(20,21)22)4-5-14(12)23/h4-10,16H,3H2,1-2H3/b15-10-
InChIKeyGOSYJDRSHUOQPW-GDNBJRDFSA-N
XLogP3.87
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
CID 142304687
(Z)-2-(3-cyanoindol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoic acid
CID 170309385
[4-(ethylideneamino)-2,5-dimethylphenyl]-[5-(trifluoromethyl)indol-1-yl]methanone
CID 163372641
N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 163372536
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate
CID 59198853
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate (CID 162745396) is ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate is CCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1ccc2cc(C(F)(F)F)ccc21.
What is the InChIKey of ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate?
The InChIKey is GOSYJDRSHUOQPW-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16F3NO5/c1-3-26-18(25)15(10-27-16-8-11(2)17(24)28-16)23-7-6-12-9-13(19(20,21)22)4-5-14(12)23/h4-10,16H,3H2,1-2H3/b15-10-.
What are the key properties of ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate?
ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate has a molecular weight of 395.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-[5-(trifluoromethyl)indol-1-yl]prop-2-enoate is sourced from PubChem (CID 162745396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).