tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate

C21H24O2 — CID 15718586

IUPACtert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate
SMILESC=C(c1ccccc1)c1cccc(C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H24O2/c1-15(17-10-7-6-8-11-17)18-12-9-13-19(14-18)16(2)20(22)23-21(3,4)5/h6-14,16H,1H2,2-5H3
InChIKeyAVUJGLUYSJKDHV-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate

tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate (PubChem CID 15718586) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate
PubChem CID15718586
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Nametert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate
SMILESC=C(c1ccccc1)c1cccc(C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H24O2/c1-15(17-10-7-6-8-11-17)18-12-9-13-19(14-18)16(2)20(22)23-21(3,4)5/h6-14,16H,1H2,2-5H3
InChIKeyAVUJGLUYSJKDHV-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142681770
2-[3-(1-phenylethenyl)phenyl]propanal
CID 14423576
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
tert-butyl 2-(3-cyclopropyloxyphenyl)propanoate
CID 114522678
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
(2R)-N-[3-(dimethylamino)propyl]-2-[3-(1-phenylethenyl)phenyl]propanamide
CID 142164869
ethyl 2-(3-prop-1-en-2-ylphenyl)propanoate
CID 68528619
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
CID 174449308
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate
CID 155458267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate (CID 15718586) is tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate is C=C(c1ccccc1)c1cccc(C(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate?
The InChIKey is AVUJGLUYSJKDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-15(17-10-7-6-8-11-17)18-12-9-13-19(14-18)16(2)20(22)23-21(3,4)5/h6-14,16H,1H2,2-5H3.
What are the key properties of tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate?
tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate has a molecular weight of 308.42 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate is sourced from PubChem (CID 15718586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).