[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate

C24H31NO7 — CID 146356140

IUPAC[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
SMILESC#CCOc1ccc(C(CNC(=O)OC(C)(C)C)OC(=O)OC(C)(C)C)cc1OCC#C
InChIInChI=1S/C24H31NO7/c1-9-13-28-18-12-11-17(15-19(18)29-14-10-2)20(30-22(27)32-24(6,7)8)16-25-21(26)31-23(3,4)5/h1-2,11-12,15,20H,13-14,16H2,3-8H3,(H,25,26)
InChIKeyHZJRRTUEGCQWPY-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.23
Rot. Bonds8

About [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate

[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate (PubChem CID 146356140) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate.

Molecular Properties

Compound Name[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
PubChem CID146356140
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
SMILESC#CCOc1ccc(C(CNC(=O)OC(C)(C)C)OC(=O)OC(C)(C)C)cc1OCC#C
InChIInChI=1S/C24H31NO7/c1-9-13-28-18-12-11-17(15-19(18)29-14-10-2)20(30-22(27)32-24(6,7)8)16-25-21(26)31-23(3,4)5/h1-2,11-12,15,20H,13-14,16H2,3-8H3,(H,25,26)
InChIKeyHZJRRTUEGCQWPY-UHFFFAOYSA-N
XLogP4.23
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 90785100
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
CID 164789152
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
CID 175868125
tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate
CID 9074646
prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 46703414
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid
CID 67246765
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
CID 161111574

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate?
The IUPAC name of [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate (CID 146356140) is [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate.
What is the SMILES notation for [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate?
The canonical SMILES for [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate is C#CCOc1ccc(C(CNC(=O)OC(C)(C)C)OC(=O)OC(C)(C)C)cc1OCC#C.
What is the InChIKey of [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate?
The InChIKey is HZJRRTUEGCQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-9-13-28-18-12-11-17(15-19(18)29-14-10-2)20(30-22(27)32-24(6,7)8)16-25-21(26)31-23(3,4)5/h1-2,11-12,15,20H,13-14,16H2,3-8H3,(H,25,26).
What are the key properties of [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate?
[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate has a molecular weight of 445.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate is sourced from PubChem (CID 146356140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).