ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate

C26H26F3NO4 — CID 143133255

IUPACethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate
SMILESC=c1ccc(C(=O)N2CCOC(C(=O)OCC)C2)c/c1=C/C=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3NO4/c1-4-33-25(32)23-16-30(12-13-34-23)24(31)21-11-9-18(3)20(14-21)10-8-17(2)19-6-5-7-22(15-19)26(27,28)29/h5-11,14-15,23H,3-4,12-13,16H2,1-2H3/b17-8+,20-10-
InChIKeyBRDUXXQJZRNIHP-JWOFTUPRSA-N
MW473.49 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate

ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate (PubChem CID 143133255) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate
PubChem CID143133255
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Nameethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate
SMILESC=c1ccc(C(=O)N2CCOC(C(=O)OCC)C2)c/c1=C/C=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3NO4/c1-4-33-25(32)23-16-30(12-13-34-23)24(31)21-11-9-18(3)20(14-21)10-8-17(2)19-6-5-7-22(15-19)26(27,28)29/h5-11,14-15,23H,3-4,12-13,16H2,1-2H3/b17-8+,20-10-
InChIKeyBRDUXXQJZRNIHP-JWOFTUPRSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate with MolForge

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Related Compounds

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 16282155
4-[(3-Methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine
CID 45190269
2-[2-[(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethoxy]acetic acid
CID 52944040
[(2S)-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-2-yl] acetate
CID 46089285
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9109704
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9109706
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9109709
(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]methanone
CID 42460571
(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]methanone
CID 42460576
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55315261
[1-(4-Benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 55416999
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55417695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate?
The IUPAC name of ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate (CID 143133255) is ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate?
The canonical SMILES for ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate is C=c1ccc(C(=O)N2CCOC(C(=O)OCC)C2)c/c1=C/C=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate?
The InChIKey is BRDUXXQJZRNIHP-JWOFTUPRSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-4-33-25(32)23-16-30(12-13-34-23)24(31)21-11-9-18(3)20(14-21)10-8-17(2)19-6-5-7-22(15-19)26(27,28)29/h5-11,14-15,23H,3-4,12-13,16H2,1-2H3/b17-8+,20-10-.
What are the key properties of ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate?
ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3Z)-4-methylidene-3-[(E)-3-[3-(trifluoromethyl)phenyl]but-2-enylidene]cyclohexa-1,5-diene-1-carbonyl]morpholine-2-carboxylate is sourced from PubChem (CID 143133255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).