tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate

C43H43NO10 — CID 54578221

IUPACtert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C43H43NO10/c1-43(2,3)54-42(47)44(20-22-48-24-26-50-32-16-12-30(13-17-32)40-28-36(45)34-8-4-6-10-38(34)52-40)21-23-49-25-27-51-33-18-14-31(15-19-33)41-29-37(46)35-9-5-7-11-39(35)53-41/h4-19,28-29H,20-27H2,1-3H3
InChIKeyZPXIIMMDBQCBET-UHFFFAOYSA-N
MW733.81 g/mol
LogP7.96
Rot. Bonds16

About tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate

tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate (PubChem CID 54578221) has the molecular formula C43H43NO10 and a molecular weight of 733.81 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate
PubChem CID54578221
Molecular FormulaC43H43NO10
Molecular Weight733.81 g/mol
Exact Mass733.29
IUPAC Nametert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C43H43NO10/c1-43(2,3)54-42(47)44(20-22-48-24-26-50-32-16-12-30(13-17-32)40-28-36(45)34-8-4-6-10-38(34)52-40)21-23-49-25-27-51-33-18-14-31(15-19-33)41-29-37(46)35-9-5-7-11-39(35)53-41/h4-19,28-29H,20-27H2,1-3H3
InChIKeyZPXIIMMDBQCBET-UHFFFAOYSA-N
XLogP7.96
TPSA126.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.81
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate (CID 54578221) is tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1.
What is the InChIKey of tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate?
The InChIKey is ZPXIIMMDBQCBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43NO10/c1-43(2,3)54-42(47)44(20-22-48-24-26-50-32-16-12-30(13-17-32)40-28-36(45)34-8-4-6-10-38(34)52-40)21-23-49-25-27-51-33-18-14-31(15-19-33)41-29-37(46)35-9-5-7-11-39(35)53-41/h4-19,28-29H,20-27H2,1-3H3.
What are the key properties of tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate?
tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 733.81 g/mol, XLogP of 7.96, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 54578221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).