benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate

C20H19NO3 — CID 170462445

IUPACbenzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C=O)c(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H19NO3/c1-16-10-11-19(14-22)18(13-16)9-5-6-12-21-20(23)24-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13-14H,6,12,15H2,1H3,(H,21,23)
InChIKeyWDECSAMQZBHGMT-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.48
Rot. Bonds5

About benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate (PubChem CID 170462445) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
PubChem CID170462445
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namebenzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C=O)c(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H19NO3/c1-16-10-11-19(14-22)18(13-16)9-5-6-12-21-20(23)24-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13-14H,6,12,15H2,1H3,(H,21,23)
InChIKeyWDECSAMQZBHGMT-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170463119
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate
CID 170463312
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate (CID 170462445) is benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate is Cc1ccc(C=O)c(C#CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is WDECSAMQZBHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-16-10-11-19(14-22)18(13-16)9-5-6-12-21-20(23)24-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13-14H,6,12,15H2,1H3,(H,21,23).
What are the key properties of benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).