(Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol

C20H23NO4 — CID 11727566

IUPAC(Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol
SMILESC[C@H](/C=C\C[C@H](O)c1ccc([N+](=O)[O-])cc1)COCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-16(14-25-15-17-7-3-2-4-8-17)6-5-9-20(22)18-10-12-19(13-11-18)21(23)24/h2-8,10-13,16,20,22H,9,14-15H2,1H3/b6-5-/t16-,20+/m1/s1
InChIKeyFHQNGWBKAOQJPA-VPCYTDGVSA-N
MW341.41 g/mol
LogP4.43
Rot. Bonds9

About (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol

(Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol (PubChem CID 11727566) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol.

Molecular Properties

Compound Name(Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol
PubChem CID11727566
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol
SMILESC[C@H](/C=C\C[C@H](O)c1ccc([N+](=O)[O-])cc1)COCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-16(14-25-15-17-7-3-2-4-8-17)6-5-9-20(22)18-10-12-19(13-11-18)21(23)24/h2-8,10-13,16,20,22H,9,14-15H2,1H3/b6-5-/t16-,20+/m1/s1
InChIKeyFHQNGWBKAOQJPA-VPCYTDGVSA-N
XLogP4.43
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol?
The IUPAC name of (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol (CID 11727566) is (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol.
What is the SMILES notation for (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol?
The canonical SMILES for (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol is C[C@H](/C=C\C[C@H](O)c1ccc([N+](=O)[O-])cc1)COCc1ccccc1.
What is the InChIKey of (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol?
The InChIKey is FHQNGWBKAOQJPA-VPCYTDGVSA-N. The full InChI is InChI=1S/C20H23NO4/c1-16(14-25-15-17-7-3-2-4-8-17)6-5-9-20(22)18-10-12-19(13-11-18)21(23)24/h2-8,10-13,16,20,22H,9,14-15H2,1H3/b6-5-/t16-,20+/m1/s1.
What are the key properties of (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol?
(Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol has a molecular weight of 341.41 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol is sourced from PubChem (CID 11727566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).