methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate

C22H22F3NO5 — CID 56507766

IUPACmethyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate
SMILESCOC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)/C=C(/c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO5/c1-29-17-9-15(10-18(11-17)30-2)13-26(14-21(28)31-3)20(27)12-19(22(23,24)25)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/b19-12-
InChIKeyFUHMLCQFZVJJOO-UNOMPAQXSA-N
MW437.41 g/mol
LogP3.85
Rot. Bonds8

About methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate

methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate (PubChem CID 56507766) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate
PubChem CID56507766
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Namemethyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate
SMILESCOC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)/C=C(/c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO5/c1-29-17-9-15(10-18(11-17)30-2)13-26(14-21(28)31-3)20(27)12-19(22(23,24)25)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/b19-12-
InChIKeyFUHMLCQFZVJJOO-UNOMPAQXSA-N
XLogP3.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548926
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
methyl 2-[(2,3-difluorophenyl)methyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548923
methyl 2-[benzyl(but-2-enoyl)amino]acetate
CID 78919796
methyl 2-[benzyl-(6-methoxynaphthalene-2-carbonyl)amino]acetate
CID 110169903
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
methyl 2-[(3-methoxybenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952792
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 94823719
methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 56526040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate (CID 56507766) is methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate is COC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)/C=C(/c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate?
The InChIKey is FUHMLCQFZVJJOO-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-29-17-9-15(10-18(11-17)30-2)13-26(14-21(28)31-3)20(27)12-19(22(23,24)25)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/b19-12-.
What are the key properties of methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate?
methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate has a molecular weight of 437.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethoxyphenyl)methyl-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]amino]acetate is sourced from PubChem (CID 56507766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).