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

C21H21NO5 — CID 170463408

IUPACbenzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1cc(C=O)c(OC)cc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-25-19-13-18(14-23)20(26-2)12-17(19)10-6-7-11-22-21(24)27-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,7,11,15H2,1-2H3,(H,22,24)
InChIKeyXWKYRPVLTCARGC-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.18
Rot. Bonds7

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

benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate (PubChem CID 170463408) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
PubChem CID170463408
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namebenzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1cc(C=O)c(OC)cc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-25-19-13-18(14-23)20(26-2)12-17(19)10-6-7-11-22-21(24)27-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,7,11,15H2,1-2H3,(H,22,24)
InChIKeyXWKYRPVLTCARGC-UHFFFAOYSA-N
XLogP3.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170463119
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate (CID 170463408) is benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate is COc1cc(C=O)c(OC)cc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate?
The InChIKey is XWKYRPVLTCARGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-25-19-13-18(14-23)20(26-2)12-17(19)10-6-7-11-22-21(24)27-15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,7,11,15H2,1-2H3,(H,22,24).
What are the key properties of benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate has a molecular weight of 367.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).