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

C19H19NO4 — CID 170462388

IUPACbenzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1O
InChIInChI=1S/C19H19NO4/c1-23-18-11-10-15(13-17(18)21)7-5-6-12-20-19(22)24-14-16-8-3-2-4-9-16/h2-4,8-11,13,21H,6,12,14H2,1H3,(H,20,22)
InChIKeyKHNSLGAFDRHZRW-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.07
Rot. Bonds5

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

benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate (PubChem CID 170462388) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
PubChem CID170462388
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1O
InChIInChI=1S/C19H19NO4/c1-23-18-11-10-15(13-17(18)21)7-5-6-12-20-19(22)24-14-16-8-3-2-4-9-16/h2-4,8-11,13,21H,6,12,14H2,1H3,(H,20,22)
InChIKeyKHNSLGAFDRHZRW-UHFFFAOYSA-N
XLogP3.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170463119
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462400
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate (CID 170462388) is benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate is COc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1O.
What is the InChIKey of benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate?
The InChIKey is KHNSLGAFDRHZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-18-11-10-15(13-17(18)21)7-5-6-12-20-19(22)24-14-16-8-3-2-4-9-16/h2-4,8-11,13,21H,6,12,14H2,1H3,(H,20,22).
What are the key properties of benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate has a molecular weight of 325.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).