tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate

C18H25NO5 — CID 170491319

IUPACtert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
SMILESCOc1cc(C=O)c(C=CCCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-9-7-6-8-13-10-15(22-4)16(23-5)11-14(13)12-20/h6,8,10-12H,7,9H2,1-5H3,(H,19,21)
InChIKeyTYDSWIMXPROXTC-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate (PubChem CID 170491319) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
PubChem CID170491319
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
SMILESCOc1cc(C=O)c(C=CCCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-9-7-6-8-13-10-15(22-4)16(23-5)11-14(13)12-20/h6,8,10-12H,7,9H2,1-5H3,(H,19,21)
InChIKeyTYDSWIMXPROXTC-UHFFFAOYSA-N
XLogP3.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.44
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'}

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Related Compounds

tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170490540
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate (CID 170491319) is tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate is COc1cc(C=O)c(C=CCCNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate?
The InChIKey is TYDSWIMXPROXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-9-7-6-8-13-10-15(22-4)16(23-5)11-14(13)12-20/h6,8,10-12H,7,9H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).