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

C27H29NO3 — CID 70407574

IUPAC4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol
SMILESCC(Cc1ccc(O)cc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)c(C2CCCCC2)c1
InChIInChI=1S/C27H29NO3/c1-19(17-20-7-14-25(29)15-8-20)23-11-16-26(22-9-12-24(13-10-22)28(30)31)27(18-23)21-5-3-2-4-6-21/h7-16,18-19,21,29H,2-6,17H2,1H3
InChIKeyVFARCXGLRKDSQV-UHFFFAOYSA-N
MW415.53 g/mol
LogP7.36
Rot. Bonds6

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

4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol (PubChem CID 70407574) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol.

Molecular Properties

Compound Name4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol
PubChem CID70407574
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol
SMILESCC(Cc1ccc(O)cc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)c(C2CCCCC2)c1
InChIInChI=1S/C27H29NO3/c1-19(17-20-7-14-25(29)15-8-20)23-11-16-26(22-9-12-24(13-10-22)28(30)31)27(18-23)21-5-3-2-4-6-21/h7-16,18-19,21,29H,2-6,17H2,1H3
InChIKeyVFARCXGLRKDSQV-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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Related Compounds

3-cyclohexyl-4-[2-[4-(4-nitrophenyl)phenyl]propyl]phenol
CID 70408847
4-[1-cyclopentyl-2-(4-nitrophenyl)ethyl]phenol
CID 57194666
2-cyclohexyl-4-[2-(3-cyclohexyl-4-hydroxyphenyl)propyl]phenol
CID 141264792
4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
CID 57032263
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
CID 63542815
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
4-nitrophenol
CID 88714583
4-[2-(4-fluorophenyl)propyl]phenol
CID 70071344
2,4-bis[1-(4-hydroxyphenyl)propan-2-yl]phenol
CID 69188652
4-methylphenol;4-nitrophenol
CID 68529378
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol?
The IUPAC name of 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol (CID 70407574) is 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol.
What is the SMILES notation for 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol?
The canonical SMILES for 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol is CC(Cc1ccc(O)cc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)c(C2CCCCC2)c1.
What is the InChIKey of 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol?
The InChIKey is VFARCXGLRKDSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19(17-20-7-14-25(29)15-8-20)23-11-16-26(22-9-12-24(13-10-22)28(30)31)27(18-23)21-5-3-2-4-6-21/h7-16,18-19,21,29H,2-6,17H2,1H3.
What are the key properties of 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol?
4-[2-[3-cyclohexyl-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 4-[2-[3-cyclohexyl-4-(4-nitrophenyl)phenyl]propyl]phenol is sourced from PubChem (CID 70407574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).