tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate

C15H20ClNO3 — CID 170490032

IUPACtert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-9-5-4-6-11-7-8-13(18)12(16)10-11/h4,6-8,10,18H,5,9H2,1-3H3,(H,17,19)
InChIKeyLORUTNGDRHZITQ-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170490032) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
PubChem CID170490032
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nametert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-9-5-4-6-11-7-8-13(18)12(16)10-11/h4,6-8,10,18H,5,9H2,1-3H3,(H,17,19)
InChIKeyLORUTNGDRHZITQ-UHFFFAOYSA-N
XLogP3.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
CID 170490662
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate (CID 170490032) is tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(O)c(Cl)c1.
What is the InChIKey of tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is LORUTNGDRHZITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-9-5-4-6-11-7-8-13(18)12(16)10-11/h4,6-8,10,18H,5,9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 297.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).