(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene

C38H43BrN6O4 — CID 159201946

IUPAC(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene
SMILESBrCc1ccccc1.C=C[C@@H](OCc1ccccc1)[C@@H](O)CN=[N+]=[N-].C=C[C@@H](OCc1ccccc1)[C@H](CN=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C19H21N3O2.C12H15N3O2.C7H7Br/c1-2-18(23-14-16-9-5-3-6-10-16)19(13-21-22-20)24-15-17-11-7-4-8-12-17;1-2-12(11(16)8-14-15-13)17-9-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7/h2-12,18-19H,1,13-15H2;2-7,11-12,16H,1,8-9H2;1-5H,6H2/t18-,19+;11-,12+;/m10./s1
InChIKeyKPKBJSFPAXHJOH-NRHUQSLLSA-N
MW727.70 g/mol
LogP9.66
Rot. Bonds18

About (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene

(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene (PubChem CID 159201946) has the molecular formula C38H43BrN6O4 and a molecular weight of 727.70 g/mol. Its IUPAC name is (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene.

Molecular Properties

Compound Name(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene
PubChem CID159201946
Molecular FormulaC38H43BrN6O4
Molecular Weight727.70 g/mol
Exact Mass726.25
IUPAC Name(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene
SMILESBrCc1ccccc1.C=C[C@@H](OCc1ccccc1)[C@@H](O)CN=[N+]=[N-].C=C[C@@H](OCc1ccccc1)[C@H](CN=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C19H21N3O2.C12H15N3O2.C7H7Br/c1-2-18(23-14-16-9-5-3-6-10-16)19(13-21-22-20)24-15-17-11-7-4-8-12-17;1-2-12(11(16)8-14-15-13)17-9-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7/h2-12,18-19H,1,13-15H2;2-7,11-12,16H,1,8-9H2;1-5H,6H2/t18-,19+;11-,12+;/m10./s1
InChIKeyKPKBJSFPAXHJOH-NRHUQSLLSA-N
XLogP9.66
TPSA145.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.70
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18654073
(E,4R,5S,6R)-7-azido-4,5,6-tris(phenylmethoxy)hept-2-en-1-ol
CID 101068685
3-azido-2-phenylmethoxypropanal
CID 130004617
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(NZ)-N-[(3R,4R)-3,4-bis(phenylmethoxy)hex-5-enylidene]hydroxylamine
CID 23240840
(2R,3R)-N-[(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enyl]-2,3-bis(phenylmethoxy)pent-4-en-1-amine
CID 46915682
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate
CID 62706272
[(1R,2S)-3-azido-1-dimethoxyphosphoryl-2-phenylmethoxypropyl] acetate
CID 101189575

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene?
The IUPAC name of (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene (CID 159201946) is (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene.
What is the SMILES notation for (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene?
The canonical SMILES for (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene is BrCc1ccccc1.C=C[C@@H](OCc1ccccc1)[C@@H](O)CN=[N+]=[N-].C=C[C@@H](OCc1ccccc1)[C@H](CN=[N+]=[N-])OCc1ccccc1.
What is the InChIKey of (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene?
The InChIKey is KPKBJSFPAXHJOH-NRHUQSLLSA-N. The full InChI is InChI=1S/C19H21N3O2.C12H15N3O2.C7H7Br/c1-2-18(23-14-16-9-5-3-6-10-16)19(13-21-22-20)24-15-17-11-7-4-8-12-17;1-2-12(11(16)8-14-15-13)17-9-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7/h2-12,18-19H,1,13-15H2;2-7,11-12,16H,1,8-9H2;1-5H,6H2/t18-,19+;11-,12+;/m10./s1.
What are the key properties of (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene?
(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene has a molecular weight of 727.70 g/mol, XLogP of 9.66, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene is sourced from PubChem (CID 159201946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).