tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate

C27H27NO7 — CID 54733738

IUPACtert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate
SMILESCc1c(-c2cc3cc(OCc4cccc(NC(=O)OC(C)(C)C)c4)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C27H27NO7/c1-15-23(29)16(2)25(30)34-24(15)22-13-18-12-20(9-10-21(18)33-22)32-14-17-7-6-8-19(11-17)28-26(31)35-27(3,4)5/h6-13,29H,14H2,1-5H3,(H,28,31)
InChIKeyWUGBIRSKZYGPDM-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.30
Rot. Bonds5

About tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate

tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate (PubChem CID 54733738) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate
PubChem CID54733738
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Nametert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate
SMILESCc1c(-c2cc3cc(OCc4cccc(NC(=O)OC(C)(C)C)c4)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C27H27NO7/c1-15-23(29)16(2)25(30)34-24(15)22-13-18-12-20(9-10-21(18)33-22)32-14-17-7-6-8-19(11-17)28-26(31)35-27(3,4)5/h6-13,29H,14H2,1-5H3,(H,28,31)
InChIKeyWUGBIRSKZYGPDM-UHFFFAOYSA-N
XLogP6.30
TPSA111.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate with MolForge

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Related Compounds

[3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate
CID 18505769
6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54728228
tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 165145128
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116
tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 165144990
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate
CID 139940090
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
tert-butyl N-[3-[[3-(1,3-dioxol-2-yl)-2-fluoro-4-propan-2-ylphenoxy]methyl]phenyl]carbamate
CID 170555658
tert-butyl N-[3-[(2-hydroxy-4-methoxyphenyl)methyl]phenyl]carbamate
CID 140869030
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate (CID 54733738) is tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate is Cc1c(-c2cc3cc(OCc4cccc(NC(=O)OC(C)(C)C)c4)ccc3o2)oc(=O)c(C)c1O.
What is the InChIKey of tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate?
The InChIKey is WUGBIRSKZYGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7/c1-15-23(29)16(2)25(30)34-24(15)22-13-18-12-20(9-10-21(18)33-22)32-14-17-7-6-8-19(11-17)28-26(31)35-27(3,4)5/h6-13,29H,14H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate?
tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate has a molecular weight of 477.51 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate is sourced from PubChem (CID 54733738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).