tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate

C16H22ClNO3 — CID 170490325

IUPACtert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1ccc(Cl)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-10-6-5-7-12-11-13(17)8-9-14(12)20-4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19)
InChIKeyFKEJYZHNZMHUNW-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate (PubChem CID 170490325) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
PubChem CID170490325
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1ccc(Cl)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-10-6-5-7-12-11-13(17)8-9-14(12)20-4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19)
InChIKeyFKEJYZHNZMHUNW-UHFFFAOYSA-N
XLogP4.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
CID 170488539
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
2-amino-5-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491095
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491368
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate (CID 170490325) is tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate is COc1ccc(Cl)cc1C=CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate?
The InChIKey is FKEJYZHNZMHUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-10-6-5-7-12-11-13(17)8-9-14(12)20-4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate has a molecular weight of 311.81 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).