tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate

C22H27F2NO4 — CID 143972967

IUPACtert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate
SMILESC=C/C=C(\C=C)CCC(=O)[C@H](COc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27F2NO4/c1-6-8-15(7-2)9-10-20(26)19(25-21(27)29-22(3,4)5)14-28-18-12-16(23)11-17(24)13-18/h6-8,11-13,19H,1-2,9-10,14H2,3-5H3,(H,25,27)/b15-8+/t19-/m0/s1
InChIKeyRBLOZGOTEJKDAD-UCSSQIFYSA-N
MW407.46 g/mol
LogP4.88
Rot. Bonds10

About tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate

tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate (PubChem CID 143972967) has the molecular formula C22H27F2NO4 and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate
PubChem CID143972967
Molecular FormulaC22H27F2NO4
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Nametert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate
SMILESC=C/C=C(\C=C)CCC(=O)[C@H](COc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27F2NO4/c1-6-8-15(7-2)9-10-20(26)19(25-21(27)29-22(3,4)5)14-28-18-12-16(23)11-17(24)13-18/h6-8,11-13,19H,1-2,9-10,14H2,3-5H3,(H,25,27)/b15-8+/t19-/m0/s1
InChIKeyRBLOZGOTEJKDAD-UCSSQIFYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate
CID 70235481
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
(2S)-3-[3-(boronomethoxy)-5-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170790965
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862794
tert-butyl N-[(4Z)-4-ethenylhepta-4,6-dien-2-yl]carbamate;formic acid
CID 156652796
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
CID 143972901
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate (CID 143972967) is tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate is C=C/C=C(\C=C)CCC(=O)[C@H](COc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate?
The InChIKey is RBLOZGOTEJKDAD-UCSSQIFYSA-N. The full InChI is InChI=1S/C22H27F2NO4/c1-6-8-15(7-2)9-10-20(26)19(25-21(27)29-22(3,4)5)14-28-18-12-16(23)11-17(24)13-18/h6-8,11-13,19H,1-2,9-10,14H2,3-5H3,(H,25,27)/b15-8+/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate?
tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate has a molecular weight of 407.46 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-oxonona-6,8-dien-2-yl]carbamate is sourced from PubChem (CID 143972967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).