benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate

C18H16FNO3 — CID 170462112

IUPACbenzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(O)ccc1F)OCc1ccccc1
InChIInChI=1S/C18H16FNO3/c19-17-10-9-16(21)12-15(17)8-4-5-11-20-18(22)23-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,21H,5,11,13H2,(H,20,22)
InChIKeyFFURTRDOXYDFJX-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.20
Rot. Bonds4

About benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate (PubChem CID 170462112) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
PubChem CID170462112
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namebenzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(O)ccc1F)OCc1ccccc1
InChIInChI=1S/C18H16FNO3/c19-17-10-9-16(21)12-15(17)8-4-5-11-20-18(22)23-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,21H,5,11,13H2,(H,20,22)
InChIKeyFFURTRDOXYDFJX-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-[5-hydroxy-2-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170463370
benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170463203
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
CID 170462544
benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462268
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate (CID 170462112) is benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cc(O)ccc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate?
The InChIKey is FFURTRDOXYDFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-17-10-9-16(21)12-15(17)8-4-5-11-20-18(22)23-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,21H,5,11,13H2,(H,20,22).
What are the key properties of benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate has a molecular weight of 313.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).