tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate

C16H20ClNO2 — CID 135011430

IUPACtert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c1-16(2,3)20-15(19)18-12-6-4-5-7-13-8-10-14(17)11-9-13/h4-11H,12H2,1-3H3,(H,18,19)/b6-4+,7-5?
InChIKeyDDYACYBLNNEMAJ-NNUXYFOWSA-N
MW293.79 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate

tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate (PubChem CID 135011430) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate
PubChem CID135011430
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Nametert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c1-16(2,3)20-15(19)18-12-6-4-5-7-13-8-10-14(17)11-9-13/h4-11H,12H2,1-3H3,(H,18,19)/b6-4+,7-5?
InChIKeyDDYACYBLNNEMAJ-NNUXYFOWSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
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tert-butyl N-[(1S)-1-(4-chlorophenyl)-2-fluoroethyl]carbamate
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tert-butyl N-[2-[(4-chlorophenyl)methylideneamino]ethyl]carbamate
CID 2795723
tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate
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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
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tert-butyl N-[(E)-2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
CID 13320144

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate (CID 135011430) is tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate is CC(C)(C)OC(=O)NC/C=C/C=Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate?
The InChIKey is DDYACYBLNNEMAJ-NNUXYFOWSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-16(2,3)20-15(19)18-12-6-4-5-7-13-8-10-14(17)11-9-13/h4-11H,12H2,1-3H3,(H,18,19)/b6-4+,7-5?.
What are the key properties of tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate?
tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate has a molecular weight of 293.79 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E)-5-(4-chlorophenyl)penta-2,4-dienyl]carbamate is sourced from PubChem (CID 135011430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).