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

C25H31NO5 — CID 67015773

IUPACtert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
SMILESCCCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)oc3c2)cc1
InChIInChI=1S/C25H31NO5/c1-6-13-29-20-9-11-21(12-10-20)30-16-18-7-8-19-15-22(31-23(19)14-18)17(2)26(24(27)28)25(3,4)5/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,27,28)
InChIKeySALCHEFQSDPXPM-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.64
Rot. Bonds8

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

tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid (PubChem CID 67015773) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
PubChem CID67015773
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Nametert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
SMILESCCCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)oc3c2)cc1
InChIInChI=1S/C25H31NO5/c1-6-13-29-20-9-11-21(12-10-20)30-16-18-7-8-19-15-22(31-23(19)14-18)17(2)26(24(27)28)25(3,4)5/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,27,28)
InChIKeySALCHEFQSDPXPM-UHFFFAOYSA-N
XLogP6.64
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
CID 67015833
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-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047216
ethyl 3-oxo-3-[1-[6-[2-(4-propoxyphenyl)ethyl]-1-benzofuran-2-yl]ethylamino]propanoate
CID 58047317
N-[1-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047353
2-[tert-butyl-[(4-propoxyphenyl)methyl]amino]acetic acid
CID 79268616
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
4-[[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl]oxymethyl]benzoic acid
CID 20984251
(4-propoxyphenyl)methyl acetate
CID 150263336
tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215983
4-[(4-propoxyphenoxy)methyl]benzamide
CID 24605968

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid (CID 67015773) is tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid is CCCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)oc3c2)cc1.
What is the InChIKey of tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid?
The InChIKey is SALCHEFQSDPXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-6-13-29-20-9-11-21(12-10-20)30-16-18-7-8-19-15-22(31-23(19)14-18)17(2)26(24(27)28)25(3,4)5/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid has a molecular weight of 425.53 g/mol, XLogP of 6.64, 8 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-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 67015773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).