4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol

C18H21N3O — CID 12711810

IUPAC4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C18H21N3O/c1-3-17(13-5-9-15(10-6-13)20-21-19)18(4-2)14-7-11-16(22)12-8-14/h5-12,17-18,22H,3-4H2,1-2H3/t17-,18+/m0/s1
InChIKeyDKJFDRZKKTWMCP-ZWKOTPCHSA-N
MW295.39 g/mol
LogP6.02
Rot. Bonds6

About 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol

4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol (PubChem CID 12711810) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol.

Molecular Properties

Compound Name4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol
PubChem CID12711810
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C18H21N3O/c1-3-17(13-5-9-15(10-6-13)20-21-19)18(4-2)14-7-11-16(22)12-8-14/h5-12,17-18,22H,3-4H2,1-2H3/t17-,18+/m0/s1
InChIKeyDKJFDRZKKTWMCP-ZWKOTPCHSA-N
XLogP6.02
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.39
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol?
The IUPAC name of 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol (CID 12711810) is 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol.
What is the SMILES notation for 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol?
The canonical SMILES for 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol is CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol?
The InChIKey is DKJFDRZKKTWMCP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H21N3O/c1-3-17(13-5-9-15(10-6-13)20-21-19)18(4-2)14-7-11-16(22)12-8-14/h5-12,17-18,22H,3-4H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol?
4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol has a molecular weight of 295.39 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol is sourced from PubChem (CID 12711810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).