methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate

C27H33NO7 — CID 135072723

IUPACmethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate
SMILESC#Cc1cc(CC(=O)OC)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c1OCOCCOC
InChIInChI=1S/C27H33NO7/c1-7-21-14-20(16-24(29)32-6)15-23(25(21)34-18-33-12-11-31-5)22-10-8-9-19(13-22)17-28-26(30)35-27(2,3)4/h1,8-10,13-15H,11-12,16-18H2,2-6H3,(H,28,30)
InChIKeyPJIPEICMQGMJDV-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.07
Rot. Bonds11

About methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate

methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate (PubChem CID 135072723) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate
PubChem CID135072723
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Namemethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate
SMILESC#Cc1cc(CC(=O)OC)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c1OCOCCOC
InChIInChI=1S/C27H33NO7/c1-7-21-14-20(16-24(29)32-6)15-23(25(21)34-18-33-12-11-31-5)22-10-8-9-19(13-22)17-28-26(30)35-27(2,3)4/h1,8-10,13-15H,11-12,16-18H2,2-6H3,(H,28,30)
InChIKeyPJIPEICMQGMJDV-UHFFFAOYSA-N
XLogP4.07
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate with MolForge

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Related Compounds

tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
CID 176508099
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene
CID 11140566
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[[3-[5-(2-hydroxyethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 139560205
methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350951
methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146236985
tert-butyl N-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methyl]carbamate
CID 170714712
tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate
CID 118132574

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate (CID 135072723) is methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate is C#Cc1cc(CC(=O)OC)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c1OCOCCOC.
What is the InChIKey of methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate?
The InChIKey is PJIPEICMQGMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO7/c1-7-21-14-20(16-24(29)32-6)15-23(25(21)34-18-33-12-11-31-5)22-10-8-9-19(13-22)17-28-26(30)35-27(2,3)4/h1,8-10,13-15H,11-12,16-18H2,2-6H3,(H,28,30).
What are the key properties of methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate?
methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate has a molecular weight of 483.56 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate is sourced from PubChem (CID 135072723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).