tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate

C26H31NO3 — CID 11429643

IUPACtert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate
SMILESC=CC[C@@H](/C=C\N(C(=O)OC(C)(C)C)c1ccc(OC)cc1)/C=C/c1ccccc1
InChIInChI=1S/C26H31NO3/c1-6-10-21(13-14-22-11-8-7-9-12-22)19-20-27(25(28)30-26(2,3)4)23-15-17-24(29-5)18-16-23/h6-9,11-21H,1,10H2,2-5H3/b14-13+,20-19-/t21-/m1/s1
InChIKeyKEIXFFWDTBMGLZ-FVZSNAAPSA-N
MW405.54 g/mol
LogP6.86
Rot. Bonds8

About tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate

tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate (PubChem CID 11429643) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate
PubChem CID11429643
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate
SMILESC=CC[C@@H](/C=C\N(C(=O)OC(C)(C)C)c1ccc(OC)cc1)/C=C/c1ccccc1
InChIInChI=1S/C26H31NO3/c1-6-10-21(13-14-22-11-8-7-9-12-22)19-20-27(25(28)30-26(2,3)4)23-15-17-24(29-5)18-16-23/h6-9,11-21H,1,10H2,2-5H3/b14-13+,20-19-/t21-/m1/s1
InChIKeyKEIXFFWDTBMGLZ-FVZSNAAPSA-N
XLogP6.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1E,3S)-3-cyclohexylhexa-1,5-dienyl]-N-(4-methoxyphenyl)carbamate
CID 11783979
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CID 11111359
tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate
CID 101268594
tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
tert-butyl N-(4-methoxyphenyl)-N-[(Z,3S)-3-[(2R,3R)-2-methyl-5-oxooxolan-3-yl]-3-phenylprop-1-enyl]carbamate
CID 134917783
tert-butyl N-(2,2-dibromoethenyl)-N-(4-methoxyphenyl)carbamate
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tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate
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tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
CID 122218361
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate
CID 101396330
tert-butyl N-(4-methoxyphenyl)-N-(1-phenylethenyl)carbamate
CID 102422210
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate?
The IUPAC name of tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate (CID 11429643) is tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate?
The canonical SMILES for tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate is C=CC[C@@H](/C=C\N(C(=O)OC(C)(C)C)c1ccc(OC)cc1)/C=C/c1ccccc1.
What is the InChIKey of tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate?
The InChIKey is KEIXFFWDTBMGLZ-FVZSNAAPSA-N. The full InChI is InChI=1S/C26H31NO3/c1-6-10-21(13-14-22-11-8-7-9-12-22)19-20-27(25(28)30-26(2,3)4)23-15-17-24(29-5)18-16-23/h6-9,11-21H,1,10H2,2-5H3/b14-13+,20-19-/t21-/m1/s1.
What are the key properties of tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate?
tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate is sourced from PubChem (CID 11429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).