benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate

C20H19NO5 — CID 170463119

IUPACbenzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1ccc(C=O)c(C#CCCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C20H19NO5/c1-25-18-11-10-16(13-22)17(19(18)23)9-5-6-12-21-20(24)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,23H,6,12,14H2,1H3,(H,21,24)
InChIKeyONYGJYRLIABUAJ-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.88
Rot. Bonds6

About benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate

benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate (PubChem CID 170463119) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
PubChem CID170463119
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namebenzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1ccc(C=O)c(C#CCCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C20H19NO5/c1-25-18-11-10-16(13-22)17(19(18)23)9-5-6-12-21-20(24)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,23H,6,12,14H2,1H3,(H,21,24)
InChIKeyONYGJYRLIABUAJ-UHFFFAOYSA-N
XLogP2.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(3-formyl-1H-indol-6-yl)but-3-ynyl]carbamate
CID 170463312

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate (CID 170463119) is benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate is COc1ccc(C=O)c(C#CCCNC(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate?
The InChIKey is ONYGJYRLIABUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-18-11-10-16(13-22)17(19(18)23)9-5-6-12-21-20(24)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,23H,6,12,14H2,1H3,(H,21,24).
What are the key properties of benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate has a molecular weight of 353.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).