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

C19H17F2NO3 — CID 170462865

IUPACbenzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1cc(C#CCCNC(=O)OCc2ccccc2)cc(F)c1F
InChIInChI=1S/C19H17F2NO3/c1-24-17-12-15(11-16(20)18(17)21)9-5-6-10-22-19(23)25-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,22,23)
InChIKeyQRYVCJZDMDJLEW-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.64
Rot. Bonds5

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

benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate (PubChem CID 170462865) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
PubChem CID170462865
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namebenzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1cc(C#CCCNC(=O)OCc2ccccc2)cc(F)c1F
InChIInChI=1S/C19H17F2NO3/c1-24-17-12-15(11-16(20)18(17)21)9-5-6-10-22-19(23)25-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,22,23)
InChIKeyQRYVCJZDMDJLEW-UHFFFAOYSA-N
XLogP3.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.64
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-methoxyphenyl)but-3-ynyl]carbamate
CID 170462400
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
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-cyano-2-fluorophenyl)but-3-ynyl]carbamate
CID 170462544
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate (CID 170462865) is benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate is COc1cc(C#CCCNC(=O)OCc2ccccc2)cc(F)c1F.
What is the InChIKey of benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate?
The InChIKey is QRYVCJZDMDJLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-24-17-12-15(11-16(20)18(17)21)9-5-6-10-22-19(23)25-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,22,23).
What are the key properties of benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate has a molecular weight of 345.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).