tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid

C24H29NO5 — CID 67015833

IUPACtert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
SMILESCCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)oc3c2)cc1
InChIInChI=1S/C24H29NO5/c1-6-28-19-9-11-20(12-10-19)29-15-17-7-8-18-14-21(30-22(18)13-17)16(2)25(23(26)27)24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,26,27)
InChIKeyQKYFWWVBZQGEFB-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.25
Rot. Bonds7

About tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid

tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid (PubChem CID 67015833) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
PubChem CID67015833
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nametert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
SMILESCCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)oc3c2)cc1
InChIInChI=1S/C24H29NO5/c1-6-28-19-9-11-20(12-10-19)29-15-17-7-8-18-14-21(30-22(18)13-17)16(2)25(23(26)27)24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,26,27)
InChIKeyQKYFWWVBZQGEFB-UHFFFAOYSA-N
XLogP6.25
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
CID 67015773
tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid
CID 67015804
tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid
CID 67015910
N-[1-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047353
1-[6-[2-(4-ethoxyphenyl)ethyl]-1-benzofuran-2-yl]-N-methylethanamine
CID 143982625
N-[1-(1-benzofuran-2-yl)ethyl]-4-ethoxy-N-methylbenzamide
CID 46550865
[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
CID 146482980
2-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-3-yl]propanoic acid
CID 58047621
1-(6-ethoxy-1-benzofuran-2-yl)ethanone
CID 146562669
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-ethoxyphenyl)methyl-methylamino]acetamide
CID 18087446
4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid
CID 20984251
2-[1-(1-benzofuran-2-yl)ethyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 43052670

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid (CID 67015833) is tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid is CCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)oc3c2)cc1.
What is the InChIKey of tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid?
The InChIKey is QKYFWWVBZQGEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-6-28-19-9-11-20(12-10-19)29-15-17-7-8-18-14-21(30-22(18)13-17)16(2)25(23(26)27)24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid has a molecular weight of 411.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 67015833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).