tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate

C15H18ClNO2 — CID 138974492

IUPACtert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=C=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)17-11-5-4-6-12-7-9-13(16)10-8-12/h5-10H,11H2,1-3H3,(H,17,18)
InChIKeyQMQKTOGDKOELAU-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate

tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate (PubChem CID 138974492) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate
PubChem CID138974492
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Nametert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=C=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)17-11-5-4-6-12-7-9-13(16)10-8-12/h5-10H,11H2,1-3H3,(H,17,18)
InChIKeyQMQKTOGDKOELAU-UHFFFAOYSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxocyclopent-2-en-1-yl]carbamate
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tert-butyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
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tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
CID 57750386
tert-butyl N-[(1S)-1-(4-chlorophenyl)-2-fluoroethyl]carbamate
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CID 874364
tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate
CID 154707015
tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate
CID 2795723
tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate
CID 14395674
Tert-butyl N-[2-(4-chlorophenyl)ethyl]carbamate
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Tert-butyl 2-(4-chlorophenyl)cyclopropylcarbamate
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tert-butyl N-[2-(2-chloro-4-fluorophenyl)ethyl]carbamate
CID 12117734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate (CID 138974492) is tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate is CC(C)(C)OC(=O)NCC=C=Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate?
The InChIKey is QMQKTOGDKOELAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)17-11-5-4-6-12-7-9-13(16)10-8-12/h5-10H,11H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate?
tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate has a molecular weight of 279.77 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate is sourced from PubChem (CID 138974492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).