1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol

C18H20ClNO3 — CID 143919567

IUPAC1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol
SMILESCCCCC(O)C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20ClNO3/c1-2-3-4-17(21)18(13-5-9-15(19)10-6-13)14-7-11-16(12-8-14)20(22)23/h5-12,17-18,21H,2-4H2,1H3
InChIKeyJMAOWVZTFAFXCW-UHFFFAOYSA-N
MW333.81 g/mol
LogP4.93
Rot. Bonds7

About 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol

1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol (PubChem CID 143919567) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol
PubChem CID143919567
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol
SMILESCCCCC(O)C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20ClNO3/c1-2-3-4-17(21)18(13-5-9-15(19)10-6-13)14-7-11-16(12-8-14)20(22)23/h5-12,17-18,21H,2-4H2,1H3
InChIKeyJMAOWVZTFAFXCW-UHFFFAOYSA-N
XLogP4.93
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexan-2-yl-4-nitrobenzene
CID 57119541
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene
CID 76969774
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
CID 70381437
CID 70381437
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
2-(4-nitrophenyl)heptanoic acid
CID 18177956
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
(1R,2S)-1-(4-chlorophenyl)nonane-1,2-diol
CID 15778521

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol?
The IUPAC name of 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol (CID 143919567) is 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol?
The canonical SMILES for 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol is CCCCC(O)C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol?
The InChIKey is JMAOWVZTFAFXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-2-3-4-17(21)18(13-5-9-15(19)10-6-13)14-7-11-16(12-8-14)20(22)23/h5-12,17-18,21H,2-4H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol?
1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol has a molecular weight of 333.81 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol is sourced from PubChem (CID 143919567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).