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

C20H23NO5 — CID 170491448

IUPAC5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C20H23NO5/c1-20(2,3)26-19(24)21-13-5-4-6-14-7-9-15(10-8-14)16-11-12-17(25-16)18(22)23/h4,6-12H,5,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyWVSOPHTVVPOTAG-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.57
Rot. Bonds6

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

5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid (PubChem CID 170491448) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid
PubChem CID170491448
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C20H23NO5/c1-20(2,3)26-19(24)21-13-5-4-6-14-7-9-15(10-8-14)16-11-12-17(25-16)18(22)23/h4,6-12H,5,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyWVSOPHTVVPOTAG-UHFFFAOYSA-N
XLogP4.57
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.57
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

5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]furan-2-carboxylic acid
CID 169468485
tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
CID 170490376
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
CID 170491246
tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
5-[4-(3-hydroxyprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 169454193
5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 170800668
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid (CID 170491448) is 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid is CC(C)(C)OC(=O)NCCC=Cc1ccc(-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid?
The InChIKey is WVSOPHTVVPOTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-20(2,3)26-19(24)21-13-5-4-6-14-7-9-15(10-8-14)16-11-12-17(25-16)18(22)23/h4,6-12H,5,13H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid?
5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 170491448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).