3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol

C21H19NO4 — CID 139892181

IUPAC3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
SMILESCc1c(O)cccc1C(c1cccc([N+](=O)[O-])c1)c1cccc(O)c1C
InChIInChI=1S/C21H19NO4/c1-13-17(8-4-10-19(13)23)21(18-9-5-11-20(24)14(18)2)15-6-3-7-16(12-15)22(25)26/h3-12,21,23-24H,1-2H3
InChIKeyFVALBISGPQZOAT-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.80
Rot. Bonds4

About 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol

3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol (PubChem CID 139892181) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
PubChem CID139892181
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
SMILESCc1c(O)cccc1C(c1cccc([N+](=O)[O-])c1)c1cccc(O)c1C
InChIInChI=1S/C21H19NO4/c1-13-17(8-4-10-19(13)23)21(18-9-5-11-20(24)14(18)2)15-6-3-7-16(12-15)22(25)26/h3-12,21,23-24H,1-2H3
InChIKeyFVALBISGPQZOAT-UHFFFAOYSA-N
XLogP4.80
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.80
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline
CID 102249286
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
3-[1-(3-hydroxy-2-methylphenyl)-2-(4-nitrophenyl)ethyl]-2-methylphenol
CID 139892148
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
(R)-(3,4-dimethylphenyl)-(3-nitrophenyl)methanol
CID 100803950
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene
CID 159495095
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol?
The IUPAC name of 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol (CID 139892181) is 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol.
What is the SMILES notation for 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol?
The canonical SMILES for 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol is Cc1c(O)cccc1C(c1cccc([N+](=O)[O-])c1)c1cccc(O)c1C.
What is the InChIKey of 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol?
The InChIKey is FVALBISGPQZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13-17(8-4-10-19(13)23)21(18-9-5-11-20(24)14(18)2)15-6-3-7-16(12-15)22(25)26/h3-12,21,23-24H,1-2H3.
What are the key properties of 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol?
3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol has a molecular weight of 349.39 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol is sourced from PubChem (CID 139892181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).