tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen

C30H42N2O8 — CID 144806973

IUPACtert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen
SMILESCc1ccc(C(Oc2ccc3c(C)cc(=O)oc3c2)C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc1.[H][H].[H][H]
InChIInChI=1S/C30H38N2O8.2H2/c1-20-6-8-22(9-7-20)27(38-23-10-11-24-21(2)18-26(33)39-25(24)19-23)28(34)31-12-14-36-16-17-37-15-13-32-29(35)40-30(3,4)5;;/h6-11,18-19,27H,12-17H2,1-5H3,(H,31,34)(H,32,35);2*1H
InChIKeyRMCFPQWZHPUDPI-UHFFFAOYSA-N
MW558.67 g/mol
LogP4.70
Rot. Bonds13

About tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen

tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen (PubChem CID 144806973) has the molecular formula C30H42N2O8 and a molecular weight of 558.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen
PubChem CID144806973
Molecular FormulaC30H42N2O8
Molecular Weight558.67 g/mol
Exact Mass558.29
IUPAC Nametert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen
SMILESCc1ccc(C(Oc2ccc3c(C)cc(=O)oc3c2)C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc1.[H][H].[H][H]
InChIInChI=1S/C30H38N2O8.2H2/c1-20-6-8-22(9-7-20)27(38-23-10-11-24-21(2)18-26(33)39-25(24)19-23)28(34)31-12-14-36-16-17-37-15-13-32-29(35)40-30(3,4)5;;/h6-11,18-19,27H,12-17H2,1-5H3,(H,31,34)(H,32,35);2*1H
InChIKeyRMCFPQWZHPUDPI-UHFFFAOYSA-N
XLogP4.70
TPSA125.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen with MolForge

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Related Compounds

2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide
CID 171517547
4-methyl-7-(2-oxo-1,2-diphenylethoxy)chromen-2-one
CID 2955979
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetic acid
CID 728602
(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071
(2S)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 7299769
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen (CID 144806973) is tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen is Cc1ccc(C(Oc2ccc3c(C)cc(=O)oc3c2)C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc1.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen?
The InChIKey is RMCFPQWZHPUDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O8.2H2/c1-20-6-8-22(9-7-20)27(38-23-10-11-24-21(2)18-26(33)39-25(24)19-23)28(34)31-12-14-36-16-17-37-15-13-32-29(35)40-30(3,4)5;;/h6-11,18-19,27H,12-17H2,1-5H3,(H,31,34)(H,32,35);2*1H.
What are the key properties of tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen?
tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen has a molecular weight of 558.67 g/mol, XLogP of 4.70, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen is sourced from PubChem (CID 144806973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).