tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate

C39H54N2O9 — CID 157427417

IUPACtert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCO)cc1.CCOC(=O)C(Cc1ccc(OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1)OCC
InChIInChI=1S/C26H35NO6.C13H19NO3/c1-6-30-23(24(28)31-7-2)18-20-10-14-22(15-11-20)32-17-16-19-8-12-21(13-9-19)27-25(29)33-26(3,4)5;1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h8-15,23H,6-7,16-18H2,1-5H3,(H,27,29);4-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKeyBQCUUFNDNWESME-UHFFFAOYSA-N
MW694.87 g/mol
LogP7.73
Rot. Bonds14

About tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate

tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate (PubChem CID 157427417) has the molecular formula C39H54N2O9 and a molecular weight of 694.87 g/mol. Its IUPAC name is tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
PubChem CID157427417
Molecular FormulaC39H54N2O9
Molecular Weight694.87 g/mol
Exact Mass694.38
IUPAC Nametert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCO)cc1.CCOC(=O)C(Cc1ccc(OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1)OCC
InChIInChI=1S/C26H35NO6.C13H19NO3/c1-6-30-23(24(28)31-7-2)18-20-10-14-22(15-11-20)32-17-16-19-8-12-21(13-9-19)27-25(29)33-26(3,4)5;1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h8-15,23H,6-7,16-18H2,1-5H3,(H,27,29);4-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKeyBQCUUFNDNWESME-UHFFFAOYSA-N
XLogP7.73
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate
CID 22988463
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
tert-butyl N-[4-[2-[4-(1-propoxyethyl)phenoxy]ethyl]phenyl]carbamate
CID 173230831
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736
ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate
CID 78023498
ethyl 2-ethoxy-3-[4-[2-[4-[methyl(2-methylpropanoyl)amino]phenyl]ethoxy]phenyl]propanoate
CID 54418983
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
CID 175073287
ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
CID 10217199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate?
The IUPAC name of tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate (CID 157427417) is tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate is CC(C)(C)OC(=O)Nc1ccc(CCO)cc1.CCOC(=O)C(Cc1ccc(OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1)OCC.
What is the InChIKey of tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate?
The InChIKey is BQCUUFNDNWESME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6.C13H19NO3/c1-6-30-23(24(28)31-7-2)18-20-10-14-22(15-11-20)32-17-16-19-8-12-21(13-9-19)27-25(29)33-26(3,4)5;1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h8-15,23H,6-7,16-18H2,1-5H3,(H,27,29);4-7,15H,8-9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate?
tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate has a molecular weight of 694.87 g/mol, XLogP of 7.73, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 157427417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).