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

C19H19NO3 — CID 170462144

IUPACbenzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
SMILESCc1cccc(C#CCCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C19H19NO3/c1-15-8-7-12-17(18(15)21)11-5-6-13-20-19(22)23-14-16-9-3-2-4-10-16/h2-4,7-10,12,21H,6,13-14H2,1H3,(H,20,22)
InChIKeyODUAIFDTPZFARQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.37
Rot. Bonds4

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

benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate (PubChem CID 170462144) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
PubChem CID170462144
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
SMILESCc1cccc(C#CCCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C19H19NO3/c1-15-8-7-12-17(18(15)21)11-5-6-13-20-19(22)23-14-16-9-3-2-4-10-16/h2-4,7-10,12,21H,6,13-14H2,1H3,(H,20,22)
InChIKeyODUAIFDTPZFARQ-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.37
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-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
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-hydroxy-3-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate (CID 170462144) is benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate is Cc1cccc(C#CCCNC(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is ODUAIFDTPZFARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-15-8-7-12-17(18(15)21)11-5-6-13-20-19(22)23-14-16-9-3-2-4-10-16/h2-4,7-10,12,21H,6,13-14H2,1H3,(H,20,22).
What are the key properties of benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 309.37 g/mol, XLogP of 3.37, 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-hydroxy-3-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).