5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid

C18H21NO5 — CID 170491246

IUPAC5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(22)19-9-5-4-6-12-7-8-14-13(10-12)11-15(23-14)16(20)21/h4,6-8,10-11H,5,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZEXYULBOWQVUHI-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.06
Rot. Bonds5

About 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid

5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid (PubChem CID 170491246) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
PubChem CID170491246
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(22)19-9-5-4-6-12-7-8-14-13(10-12)11-15(23-14)16(20)21/h4,6-8,10-11H,5,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZEXYULBOWQVUHI-UHFFFAOYSA-N
XLogP4.06
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid
CID 170491448
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[2-[(5-amino-1-benzofuran-2-carbonyl)amino]ethyl]carbamate
CID 104932643
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
CID 170490662
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
CID 170490376

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid (CID 170491246) is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid is CC(C)(C)OC(=O)NCCC=Cc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is ZEXYULBOWQVUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-18(2,3)24-17(22)19-9-5-4-6-12-7-8-14-13(10-12)11-15(23-14)16(20)21/h4,6-8,10-11H,5,9H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid?
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 170491246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).