3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol

C22H21NO4 — CID 139892148

IUPAC3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol
SMILESCc1c(O)cccc1C(Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1C
InChIInChI=1S/C22H21NO4/c1-14-18(5-3-7-21(14)24)20(19-6-4-8-22(25)15(19)2)13-16-9-11-17(12-10-16)23(26)27/h3-12,20,24-25H,13H2,1-2H3
InChIKeyWFJYBSNHJKDCNM-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.00
Rot. Bonds5

About 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol

3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol (PubChem CID 139892148) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol.

Molecular Properties

Compound Name3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol
PubChem CID139892148
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol
SMILESCc1c(O)cccc1C(Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1C
InChIInChI=1S/C22H21NO4/c1-14-18(5-3-7-21(14)24)20(19-6-4-8-22(25)15(19)2)13-16-9-11-17(12-10-16)23(26)27/h3-12,20,24-25H,13H2,1-2H3
InChIKeyWFJYBSNHJKDCNM-UHFFFAOYSA-N
XLogP5.00
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
CID 139892181
2-methyl-3-[2-(4-nitrophenyl)ethoxy]phenol
CID 43520078
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene
CID 159495095
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol?
The IUPAC name of 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol (CID 139892148) is 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol.
What is the SMILES notation for 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol?
The canonical SMILES for 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol is Cc1c(O)cccc1C(Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1C.
What is the InChIKey of 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol?
The InChIKey is WFJYBSNHJKDCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-18(5-3-7-21(14)24)20(19-6-4-8-22(25)15(19)2)13-16-9-11-17(12-10-16)23(26)27/h3-12,20,24-25H,13H2,1-2H3.
What are the key properties of 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol?
3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol has a molecular weight of 363.41 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol is sourced from PubChem (CID 139892148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).