ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate

C19H26F3NO5 — CID 143425681

IUPACethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate
SMILESCC.COC(=O)CC(=O)N(C/C=C/C(F)(F)F)Cc1ccc(OC)cc1OC
InChIInChI=1S/C17H20F3NO5.C2H6/c1-24-13-6-5-12(14(9-13)25-2)11-21(8-4-7-17(18,19)20)15(22)10-16(23)26-3;1-2/h4-7,9H,8,10-11H2,1-3H3;1-2H3/b7-4+;
InChIKeyDODDCUIMFCXZAB-KQGICBIGSA-N
MW405.41 g/mol
LogP3.74
Rot. Bonds8

About ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate

ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate (PubChem CID 143425681) has the molecular formula C19H26F3NO5 and a molecular weight of 405.41 g/mol. Its IUPAC name is ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate
PubChem CID143425681
Molecular FormulaC19H26F3NO5
Molecular Weight405.41 g/mol
Exact Mass405.18
IUPAC Nameethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate
SMILESCC.COC(=O)CC(=O)N(C/C=C/C(F)(F)F)Cc1ccc(OC)cc1OC
InChIInChI=1S/C17H20F3NO5.C2H6/c1-24-13-6-5-12(14(9-13)25-2)11-21(8-4-7-17(18,19)20)15(22)10-16(23)26-3;1-2/h4-7,9H,8,10-11H2,1-3H3;1-2H3/b7-4+;
InChIKeyDODDCUIMFCXZAB-KQGICBIGSA-N
XLogP3.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-prop-2-enylbut-3-enamide
CID 24796878
N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 142041118
methyl 2-[(4-amino-3-pyridinyl)methyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate
CID 139401063
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea
CID 144942805
2-(2,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 60651948
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea
CID 144615588
2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 55328911
N-[(2,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157957
N-(2-bromoprop-2-enyl)-N-[(2,4-dimethoxyphenyl)methyl]hex-5-enamide
CID 143222329

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate?
The IUPAC name of ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate (CID 143425681) is ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate?
The canonical SMILES for ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate is CC.COC(=O)CC(=O)N(C/C=C/C(F)(F)F)Cc1ccc(OC)cc1OC.
What is the InChIKey of ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate?
The InChIKey is DODDCUIMFCXZAB-KQGICBIGSA-N. The full InChI is InChI=1S/C17H20F3NO5.C2H6/c1-24-13-6-5-12(14(9-13)25-2)11-21(8-4-7-17(18,19)20)15(22)10-16(23)26-3;1-2/h4-7,9H,8,10-11H2,1-3H3;1-2H3/b7-4+;.
What are the key properties of ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate?
ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate has a molecular weight of 405.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate is sourced from PubChem (CID 143425681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).