ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde

C22H32F3NO5 — CID 142216274

IUPACethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde
SMILESC=C/C=C(/C)NC(Cc1ccc(OC=O)cc1)C(=O)OC.CC.CC.O=CC(F)(F)F
InChIInChI=1S/C16H19NO4.C2HF3O.2C2H6/c1-4-5-12(2)17-15(16(19)20-3)10-13-6-8-14(9-7-13)21-11-18;3-2(4,5)1-6;2*1-2/h4-9,11,15,17H,1,10H2,2-3H3;1H;2*1-2H3/b12-5-;;;
InChIKeyUOLVCUWRBFRCFZ-WYRZPCFZSA-N
MW447.49 g/mol
LogP4.79
Rot. Bonds8

About ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde

ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde (PubChem CID 142216274) has the molecular formula C22H32F3NO5 and a molecular weight of 447.49 g/mol. Its IUPAC name is ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde
PubChem CID142216274
Molecular FormulaC22H32F3NO5
Molecular Weight447.49 g/mol
Exact Mass447.22
IUPAC Nameethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde
SMILESC=C/C=C(/C)NC(Cc1ccc(OC=O)cc1)C(=O)OC.CC.CC.O=CC(F)(F)F
InChIInChI=1S/C16H19NO4.C2HF3O.2C2H6/c1-4-5-12(2)17-15(16(19)20-3)10-13-6-8-14(9-7-13)21-11-18;3-2(4,5)1-6;2*1-2/h4-9,11,15,17H,1,10H2,2-3H3;1H;2*1-2H3/b12-5-;;;
InChIKeyUOLVCUWRBFRCFZ-WYRZPCFZSA-N
XLogP4.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 143275907
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 59621061
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
CID 167845669
methyl 2-[[2-(cyclopropanecarbonylamino)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 166250259

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde (CID 142216274) is ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde is C=C/C=C(/C)NC(Cc1ccc(OC=O)cc1)C(=O)OC.CC.CC.O=CC(F)(F)F.
What is the InChIKey of ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde?
The InChIKey is UOLVCUWRBFRCFZ-WYRZPCFZSA-N. The full InChI is InChI=1S/C16H19NO4.C2HF3O.2C2H6/c1-4-5-12(2)17-15(16(19)20-3)10-13-6-8-14(9-7-13)21-11-18;3-2(4,5)1-6;2*1-2/h4-9,11,15,17H,1,10H2,2-3H3;1H;2*1-2H3/b12-5-;;;.
What are the key properties of ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde?
ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 447.49 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 142216274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).