2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate

C25H31NO7S — CID 16659293

IUPAC2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C#Cc2ccc(OCCOCCOS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H31NO7S/c1-25(2,3)33-24(27)26(4)22-12-8-20(9-13-22)6-7-21-10-14-23(15-11-21)31-18-16-30-17-19-32-34(5,28)29/h8-15H,16-19H2,1-5H3
InChIKeyCWOVGBAFDRJXRY-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.83
Rot. Bonds9

About 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate

2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate (PubChem CID 16659293) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate
PubChem CID16659293
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C#Cc2ccc(OCCOCCOS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H31NO7S/c1-25(2,3)33-24(27)26(4)22-12-8-20(9-13-22)6-7-21-10-14-23(15-11-21)31-18-16-30-17-19-32-34(5,28)29/h8-15H,16-19H2,1-5H3
InChIKeyCWOVGBAFDRJXRY-UHFFFAOYSA-N
XLogP3.83
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate with MolForge

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Related Compounds

2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 162502732
2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate
CID 130215393
4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 89482385
4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 123260250
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate
CID 118905606
2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 75218428
tert-butyl N-[4-[(E)-2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]phenyl]-N-methylcarbamate;tris(2-[2-[2-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde;hydrochloride
CID 158140270
tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 88916794
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
CID 89485002

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate (CID 16659293) is 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate is CN(C(=O)OC(C)(C)C)c1ccc(C#Cc2ccc(OCCOCCOS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is CWOVGBAFDRJXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S/c1-25(2,3)33-24(27)26(4)22-12-8-20(9-13-22)6-7-21-10-14-23(15-11-21)31-18-16-30-17-19-32-34(5,28)29/h8-15H,16-19H2,1-5H3.
What are the key properties of 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate?
2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 489.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethynyl]phenoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 16659293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).