methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate

C22H22F3NO4 — CID 22671950

IUPACmethyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H22F3NO4/c1-21(2,3)30-20(28)26-18-12-11-17(22(23,24)25)13-16(18)10-7-14-5-8-15(9-6-14)19(27)29-4/h5-13H,1-4H3,(H,26,28)/b10-7+
InChIKeyRXYZHLFGWCDUSA-JXMROGBWSA-N
MW421.42 g/mol
LogP6.01
Rot. Bonds4

About methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate

methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 22671950) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate
PubChem CID22671950
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Namemethyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H22F3NO4/c1-21(2,3)30-20(28)26-18-12-11-17(22(23,24)25)13-16(18)10-7-14-5-8-15(9-6-14)19(27)29-4/h5-13H,1-4H3,(H,26,28)/b10-7+
InChIKeyRXYZHLFGWCDUSA-JXMROGBWSA-N
XLogP6.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate
CID 140557843
methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
CID 155718015
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-[2-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
CID 154704341
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55971129
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 177331943

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 22671950) is methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate?
The InChIKey is RXYZHLFGWCDUSA-JXMROGBWSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-21(2,3)30-20(28)26-18-12-11-17(22(23,24)25)13-16(18)10-7-14-5-8-15(9-6-14)19(27)29-4/h5-13H,1-4H3,(H,26,28)/b10-7+.
What are the key properties of methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate?
methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 421.42 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 22671950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).