benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate

C20H19NO3 — CID 170494167

IUPACbenzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc2occc2c1)OCc1ccccc1
InChIInChI=1S/C20H19NO3/c22-20(24-15-17-7-2-1-3-8-17)21-12-5-4-6-16-9-10-19-18(14-16)11-13-23-19/h1-4,6-11,13-14H,5,12,15H2,(H,21,22)
InChIKeyWCCKMRUWFMBVEI-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.76
Rot. Bonds6

About benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate

benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate (PubChem CID 170494167) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate
PubChem CID170494167
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namebenzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc2occc2c1)OCc1ccccc1
InChIInChI=1S/C20H19NO3/c22-20(24-15-17-7-2-1-3-8-17)21-12-5-4-6-16-9-10-19-18(14-16)11-13-23-19/h1-4,6-11,13-14H,5,12,15H2,(H,21,22)
InChIKeyWCCKMRUWFMBVEI-UHFFFAOYSA-N
XLogP4.76
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
CID 170494186
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
CID 170494846

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate (CID 170494167) is benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc2occc2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate?
The InChIKey is WCCKMRUWFMBVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-20(24-15-17-7-2-1-3-8-17)21-12-5-4-6-16-9-10-19-18(14-16)11-13-23-19/h1-4,6-11,13-14H,5,12,15H2,(H,21,22).
What are the key properties of benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate?
benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170494167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).