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

C19H18FNO3 — CID 170462400

IUPACbenzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1cc(F)cc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H18FNO3/c1-23-18-12-16(11-17(20)13-18)9-5-6-10-21-19(22)24-14-15-7-3-2-4-8-15/h2-4,7-8,11-13H,6,10,14H2,1H3,(H,21,22)
InChIKeyWJKGVHITZYPLAL-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.50
Rot. Bonds5

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

benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate (PubChem CID 170462400) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate
PubChem CID170462400
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Namebenzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1cc(F)cc(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H18FNO3/c1-23-18-12-16(11-17(20)13-18)9-5-6-10-21-19(22)24-14-15-7-3-2-4-8-15/h2-4,7-8,11-13H,6,10,14H2,1H3,(H,21,22)
InChIKeyWJKGVHITZYPLAL-UHFFFAOYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
CID 170462544
benzyl N-[4-[3-amino-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463172
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate (CID 170462400) is benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate is COc1cc(F)cc(C#CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate?
The InChIKey is WJKGVHITZYPLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-23-18-12-16(11-17(20)13-18)9-5-6-10-21-19(22)24-14-15-7-3-2-4-8-15/h2-4,7-8,11-13H,6,10,14H2,1H3,(H,21,22).
What are the key properties of benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate has a molecular weight of 327.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).