2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene

C21H23N3O — CID 138973588

IUPAC2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene
SMILES[N-]=[N+]=NCCCCOc1ccc(/C=C/C2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H23N3O/c22-24-23-13-3-4-14-25-21-11-9-17(10-12-21)7-8-18-15-19-5-1-2-6-20(19)16-18/h1-2,5-12,18H,3-4,13-16H2/b8-7+
InChIKeyGVZWHMXIQJTOJQ-BQYQJAHWSA-N
MW333.44 g/mol
LogP5.58
Rot. Bonds8

About 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene

2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene (PubChem CID 138973588) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene
PubChem CID138973588
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene
SMILES[N-]=[N+]=NCCCCOc1ccc(/C=C/C2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H23N3O/c22-24-23-13-3-4-14-25-21-11-9-17(10-12-21)7-8-18-15-19-5-1-2-6-20(19)16-18/h1-2,5-12,18H,3-4,13-16H2/b8-7+
InChIKeyGVZWHMXIQJTOJQ-BQYQJAHWSA-N
XLogP5.58
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine
CID 71485563
1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 102424524
(Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 169300156
6-(3-azidopropoxy)-1,2,3,4-tetrahydronaphthalene
CID 61398910
1-(6-azidohexoxy)-3-iodobenzene
CID 163304387
1-(3-azidopropoxy)-4-propylbenzene
CID 62550685
1-(2-azidoethoxy)-4-[(E)-2-[4-(2-azidoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 53348773
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene
CID 23150283
1-(3-azidoprop-1-enyl)-4-ethoxybenzene
CID 151962679
2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane
CID 175096982
N-(4-azidobutyl)-3-phenoxypropanamide
CID 114182203

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene?
The IUPAC name of 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene (CID 138973588) is 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene is [N-]=[N+]=NCCCCOc1ccc(/C=C/C2Cc3ccccc3C2)cc1.
What is the InChIKey of 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene?
The InChIKey is GVZWHMXIQJTOJQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H23N3O/c22-24-23-13-3-4-14-25-21-11-9-17(10-12-21)7-8-18-15-19-5-1-2-6-20(19)16-18/h1-2,5-12,18H,3-4,13-16H2/b8-7+.
What are the key properties of 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene?
2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene has a molecular weight of 333.44 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 138973588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).