tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate

C22H27NO4 — CID 11588746

IUPACtert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate
SMILESCOc1ccc(C(C/C=C/c2ccccc2)ONC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)26-21(24)23-27-20(18-13-15-19(25-4)16-14-18)12-8-11-17-9-6-5-7-10-17/h5-11,13-16,20H,12H2,1-4H3,(H,23,24)/b11-8+
InChIKeyJOKCTLAWEAVJTC-DHZHZOJOSA-N
MW369.46 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate

tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate (PubChem CID 11588746) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate
PubChem CID11588746
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate
SMILESCOc1ccc(C(C/C=C/c2ccccc2)ONC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)26-21(24)23-27-20(18-13-15-19(25-4)16-14-18)12-8-11-17-9-6-5-7-10-17/h5-11,13-16,20H,12H2,1-4H3,(H,23,24)/b11-8+
InChIKeyJOKCTLAWEAVJTC-DHZHZOJOSA-N
XLogP5.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
CID 84730391
dimethyl 2-[(Z)-3-(4-methoxyphenyl)prop-2-enyl]propanedioate
CID 102494225
[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
CID 130362732
tert-butyl N-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate (CID 11588746) is tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate is COc1ccc(C(C/C=C/c2ccccc2)ONC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate?
The InChIKey is JOKCTLAWEAVJTC-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)26-21(24)23-27-20(18-13-15-19(25-4)16-14-18)12-8-11-17-9-6-5-7-10-17/h5-11,13-16,20H,12H2,1-4H3,(H,23,24)/b11-8+.
What are the key properties of tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate?
tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate has a molecular weight of 369.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-(4-methoxyphenyl)-4-phenylbut-3-enoxy]carbamate is sourced from PubChem (CID 11588746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).