[(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate

C22H20F3NO5 — CID 138968083

IUPAC[(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)C(=C/c1ccc(OC)cc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO5/c1-4-30-21(28)19(13-15-5-11-18(29-3)12-6-15)14(2)26-31-20(27)16-7-9-17(10-8-16)22(23,24)25/h5-13H,4H2,1-3H3/b19-13+,26-14+
InChIKeyFDGMHQDMESARJK-XRCXQJEHSA-N
MW435.40 g/mol
LogP4.89
Rot. Bonds7

About [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate

[(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate (PubChem CID 138968083) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
PubChem CID138968083
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name[(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)C(=C/c1ccc(OC)cc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO5/c1-4-30-21(28)19(13-15-5-11-18(29-3)12-6-15)14(2)26-31-20(27)16-7-9-17(10-8-16)22(23,24)25/h5-13H,4H2,1-3H3/b19-13+,26-14+
InChIKeyFDGMHQDMESARJK-XRCXQJEHSA-N
XLogP4.89
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate (CID 138968083) is [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate is CCOC(=O)C(=C/c1ccc(OC)cc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The InChIKey is FDGMHQDMESARJK-XRCXQJEHSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-4-30-21(28)19(13-15-5-11-18(29-3)12-6-15)14(2)26-31-20(27)16-7-9-17(10-8-16)22(23,24)25/h5-13H,4H2,1-3H3/b19-13+,26-14+.
What are the key properties of [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
[(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate has a molecular weight of 435.40 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138968083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).