3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol

C27H29NO3 — CID 70408847

IUPAC3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol
SMILESCC(Cc1ccc(O)cc1C1CCCCC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H29NO3/c1-19(17-24-13-16-26(29)18-27(24)23-5-3-2-4-6-23)20-7-9-21(10-8-20)22-11-14-25(15-12-22)28(30)31/h7-16,18-19,23,29H,2-6,17H2,1H3
InChIKeyINQREHBWIGBZQM-UHFFFAOYSA-N
MW415.53 g/mol
LogP7.36
Rot. Bonds6

About 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol

3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol (PubChem CID 70408847) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol.

Molecular Properties

Compound Name3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol
PubChem CID70408847
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol
SMILESCC(Cc1ccc(O)cc1C1CCCCC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H29NO3/c1-19(17-24-13-16-26(29)18-27(24)23-5-3-2-4-6-23)20-7-9-21(10-8-20)22-11-14-25(15-12-22)28(30)31/h7-16,18-19,23,29H,2-6,17H2,1H3
InChIKeyINQREHBWIGBZQM-UHFFFAOYSA-N
XLogP7.36
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 57.36
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol?
The IUPAC name of 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol (CID 70408847) is 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol.
What is the SMILES notation for 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol?
The canonical SMILES for 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol is CC(Cc1ccc(O)cc1C1CCCCC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol?
The InChIKey is INQREHBWIGBZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19(17-24-13-16-26(29)18-27(24)23-5-3-2-4-6-23)20-7-9-21(10-8-20)22-11-14-25(15-12-22)28(30)31/h7-16,18-19,23,29H,2-6,17H2,1H3.
What are the key properties of 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol?
3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol has a molecular weight of 415.53 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol is sourced from PubChem (CID 70408847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).