tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate

C21H22O4 — CID 163203653

IUPACtert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate
SMILESCOc1cccc(C(C#Cc2ccccc2)OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H22O4/c1-21(2,3)25-20(22)24-19(14-13-16-9-6-5-7-10-16)17-11-8-12-18(15-17)23-4/h5-12,15,19H,1-4H3
InChIKeyOJZIAPORRNAVTQ-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate

tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate (PubChem CID 163203653) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate.

Molecular Properties

Compound Nametert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate
PubChem CID163203653
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Nametert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate
SMILESCOc1cccc(C(C#Cc2ccccc2)OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H22O4/c1-21(2,3)25-20(22)24-19(14-13-16-9-6-5-7-10-16)17-11-8-12-18(15-17)23-4/h5-12,15,19H,1-4H3
InChIKeyOJZIAPORRNAVTQ-UHFFFAOYSA-N
XLogP4.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate
CID 164683789
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate
CID 134966872
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate
CID 10695604
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
N-(2,2-diphenylethyl)-3-(3-methoxyphenyl)prop-2-ynamide
CID 68945753
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate?
The IUPAC name of tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate (CID 163203653) is tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate.
What is the SMILES notation for tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate?
The canonical SMILES for tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate is COc1cccc(C(C#Cc2ccccc2)OC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate?
The InChIKey is OJZIAPORRNAVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-21(2,3)25-20(22)24-19(14-13-16-9-6-5-7-10-16)17-11-8-12-18(15-17)23-4/h5-12,15,19H,1-4H3.
What are the key properties of tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate?
tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate has a molecular weight of 338.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate is sourced from PubChem (CID 163203653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).