tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate

C25H29NO8 — CID 143806339

IUPACtert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOC1=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c2C1=O
InChIInChI=1S/C25H29NO8/c1-25(2,3)34-24(32)26-8-4-5-9-33-23-17(14-6-7-18(28)19(29)12-14)11-15-10-16(27)13-20(30)21(15)22(23)31/h6-7,10,12-13,27-30H,4-5,8-9,11H2,1-3H3,(H,26,32)
InChIKeyKJVOLTNPSYWBGD-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.98
Rot. Bonds7

About tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate

tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate (PubChem CID 143806339) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate
PubChem CID143806339
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Nametert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOC1=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c2C1=O
InChIInChI=1S/C25H29NO8/c1-25(2,3)34-24(32)26-8-4-5-9-33-23-17(14-6-7-18(28)19(29)12-14)11-15-10-16(27)13-20(30)21(15)22(23)31/h6-7,10,12-13,27-30H,4-5,8-9,11H2,1-3H3,(H,26,32)
InChIKeyKJVOLTNPSYWBGD-UHFFFAOYSA-N
XLogP3.98
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate with MolForge

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Related Compounds

2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one
CID 59848183
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
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tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
CID 68563528
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate (CID 143806339) is tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate is CC(C)(C)OC(=O)NCCCCOC1=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c2C1=O.
What is the InChIKey of tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate?
The InChIKey is KJVOLTNPSYWBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO8/c1-25(2,3)34-24(32)26-8-4-5-9-33-23-17(14-6-7-18(28)19(29)12-14)11-15-10-16(27)13-20(30)21(15)22(23)31/h6-7,10,12-13,27-30H,4-5,8-9,11H2,1-3H3,(H,26,32).
What are the key properties of tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate?
tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate has a molecular weight of 471.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1-oxo-4H-naphthalen-2-yl]oxy]butyl]carbamate is sourced from PubChem (CID 143806339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).