ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate

C22H20F3NO4 — CID 102100118

IUPACethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
SMILESCCOC(=O)C(C#Cc1ccc(C)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H20F3NO4/c1-3-29-19(27)21(22(23,24)25,14-13-17-11-9-16(2)10-12-17)26-20(28)30-15-18-7-5-4-6-8-18/h4-12H,3,15H2,1-2H3,(H,26,28)
InChIKeyDTRBGIMSFAIPIW-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.14
Rot. Bonds5

About ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate

ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate (PubChem CID 102100118) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
PubChem CID102100118
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Nameethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
SMILESCCOC(=O)C(C#Cc1ccc(C)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H20F3NO4/c1-3-29-19(27)21(22(23,24)25,14-13-17-11-9-16(2)10-12-17)26-20(28)30-15-18-7-5-4-6-8-18/h4-12H,3,15H2,1-2H3,(H,26,28)
InChIKeyDTRBGIMSFAIPIW-UHFFFAOYSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
CID 139124709
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11080738
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate
CID 45378628
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate (CID 102100118) is ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate is CCOC(=O)C(C#Cc1ccc(C)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate?
The InChIKey is DTRBGIMSFAIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-3-29-19(27)21(22(23,24)25,14-13-17-11-9-16(2)10-12-17)26-20(28)30-15-18-7-5-4-6-8-18/h4-12H,3,15H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate?
ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate has a molecular weight of 419.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate is sourced from PubChem (CID 102100118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).