[(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate

C20H29N3O3 — CID 57384411

IUPAC[(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate
SMILESC/C=C(/COC(=O)C(C)(C)C)C(CCN=[N+]=[N-])COCc1ccccc1
InChIInChI=1S/C20H29N3O3/c1-5-17(15-26-19(24)20(2,3)4)18(11-12-22-23-21)14-25-13-16-9-7-6-8-10-16/h5-10,18H,11-15H2,1-4H3/b17-5-
InChIKeyGZVFQEZFCBZPFM-ZWSORDCHSA-N
MW359.47 g/mol
LogP5.06
Rot. Bonds10

About [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate

[(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate (PubChem CID 57384411) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate
PubChem CID57384411
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name[(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate
SMILESC/C=C(/COC(=O)C(C)(C)C)C(CCN=[N+]=[N-])COCc1ccccc1
InChIInChI=1S/C20H29N3O3/c1-5-17(15-26-19(24)20(2,3)4)18(11-12-22-23-21)14-25-13-16-9-7-6-8-10-16/h5-10,18H,11-15H2,1-4H3/b17-5-
InChIKeyGZVFQEZFCBZPFM-ZWSORDCHSA-N
XLogP5.06
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate
CID 20769139
2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate
CID 134847009
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
2-amino-4,4-dimethyl-1-phenylmethoxypentan-3-one
CID 142227491
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate
CID 10842756
benzyl 4-(2-azidoethyl)benzoate
CID 19926180
2-azidoethoxymethylbenzene
CID 11116596
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate
CID 166953437
azidomethoxymethylbenzene
CID 11171149
[(2R)-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 175249859

Frequently Asked Questions

What is the IUPAC name of [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate (CID 57384411) is [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate is C/C=C(/COC(=O)C(C)(C)C)C(CCN=[N+]=[N-])COCc1ccccc1.
What is the InChIKey of [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate?
The InChIKey is GZVFQEZFCBZPFM-ZWSORDCHSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-5-17(15-26-19(24)20(2,3)4)18(11-12-22-23-21)14-25-13-16-9-7-6-8-10-16/h5-10,18H,11-15H2,1-4H3/b17-5-.
What are the key properties of [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate?
[(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate has a molecular weight of 359.47 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57384411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).