benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate

C19H18N2O3 — CID 170494142

IUPACbenzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
SMILESO=C=Nc1cccc(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H18N2O3/c22-15-21-18-11-6-10-16(13-18)7-4-5-12-20-19(23)24-14-17-8-2-1-3-9-17/h1-4,6-11,13H,5,12,14H2,(H,20,23)
InChIKeyJHJCDHMZHUCWFL-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.98
Rot. Bonds7

About benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate

benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate (PubChem CID 170494142) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
PubChem CID170494142
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namebenzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
SMILESO=C=Nc1cccc(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H18N2O3/c22-15-21-18-11-6-10-16(13-18)7-4-5-12-20-19(23)24-14-17-8-2-1-3-9-17/h1-4,6-11,13H,5,12,14H2,(H,20,23)
InChIKeyJHJCDHMZHUCWFL-UHFFFAOYSA-N
XLogP3.98
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate
CID 169471719
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
CID 170462643
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
benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
CID 170494966
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
CID 170494832

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate (CID 170494142) is benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate is O=C=Nc1cccc(C=CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate?
The InChIKey is JHJCDHMZHUCWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-15-21-18-11-6-10-16(13-18)7-4-5-12-20-19(23)24-14-17-8-2-1-3-9-17/h1-4,6-11,13H,5,12,14H2,(H,20,23).
What are the key properties of benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate?
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).