tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid

C20H26ClNO4 — CID 69243804

IUPACtert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(N(C(=O)O)C(C)(C)C)o1
InChIInChI=1S/C20H26ClNO4/c1-13(2)12-25-17-8-6-15(21)10-14(17)11-16-7-9-18(26-16)22(19(23)24)20(3,4)5/h6-10,13H,11-12H2,1-5H3,(H,23,24)
InChIKeyRGFSGGBLOWFEDR-UHFFFAOYSA-N
MW379.88 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid

tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid (PubChem CID 69243804) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid
PubChem CID69243804
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Nametert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(N(C(=O)O)C(C)(C)C)o1
InChIInChI=1S/C20H26ClNO4/c1-13(2)12-25-17-8-6-15(21)10-14(17)11-16-7-9-18(26-16)22(19(23)24)20(3,4)5/h6-10,13H,11-12H2,1-5H3,(H,23,24)
InChIKeyRGFSGGBLOWFEDR-UHFFFAOYSA-N
XLogP5.84
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.88
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 15605115
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
CID 158064524
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid
CID 15604739
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(naphthalen-1-ylmethyl)furan-2-carboxamide
CID 15605048
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000
(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride
CID 15605585
methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate
CID 69184599
2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 59786416
2-[5-chloro-2-(2-methylpropoxy)phenyl]ethanamine
CID 60905190
6-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1-methyl-2H-imidazo[4,5-f]indazole
CID 59845856
5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
5-chloro-2-(2-methylpropoxy)phenol
CID 59319916

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid (CID 69243804) is tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid is CC(C)COc1ccc(Cl)cc1Cc1ccc(N(C(=O)O)C(C)(C)C)o1.
What is the InChIKey of tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid?
The InChIKey is RGFSGGBLOWFEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-13(2)12-25-17-8-6-15(21)10-14(17)11-16-7-9-18(26-16)22(19(23)24)20(3,4)5/h6-10,13H,11-12H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid?
tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid has a molecular weight of 379.88 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid is sourced from PubChem (CID 69243804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).