2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol

C24H25NO7 — CID 12030579

IUPAC2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(COC[C@H](O)c2ccccc2)c(O)c(COC[C@H](O)c2ccccc2)c1
InChIInChI=1S/C24H25NO7/c26-22(17-7-3-1-4-8-17)15-31-13-19-11-21(25(29)30)12-20(24(19)28)14-32-16-23(27)18-9-5-2-6-10-18/h1-12,22-23,26-28H,13-16H2/t22-,23-/m0/s1
InChIKeyVFSHOBHCMKZYBN-GOTSBHOMSA-N
MW439.46 g/mol
LogP3.80
Rot. Bonds11

About 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol

2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol (PubChem CID 12030579) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol
PubChem CID12030579
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(COC[C@H](O)c2ccccc2)c(O)c(COC[C@H](O)c2ccccc2)c1
InChIInChI=1S/C24H25NO7/c26-22(17-7-3-1-4-8-17)15-31-13-19-11-21(25(29)30)12-20(24(19)28)14-32-16-23(27)18-9-5-2-6-10-18/h1-12,22-23,26-28H,13-16H2/t22-,23-/m0/s1
InChIKeyVFSHOBHCMKZYBN-GOTSBHOMSA-N
XLogP3.80
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dinitrophenyl)-1-phenylethanol
CID 88671107
2-[(2-fluorophenyl)methoxy]-1-phenylethanol
CID 63937773
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 3076581
2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
CID 113235690
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
4-bromo-2-[(3S)-3-hydroxy-3-phenylpropyl]-6-nitrophenol
CID 146309842
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol?
The IUPAC name of 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol (CID 12030579) is 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol.
What is the SMILES notation for 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol?
The canonical SMILES for 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol is O=[N+]([O-])c1cc(COC[C@H](O)c2ccccc2)c(O)c(COC[C@H](O)c2ccccc2)c1.
What is the InChIKey of 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol?
The InChIKey is VFSHOBHCMKZYBN-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H25NO7/c26-22(17-7-3-1-4-8-17)15-31-13-19-11-21(25(29)30)12-20(24(19)28)14-32-16-23(27)18-9-5-2-6-10-18/h1-12,22-23,26-28H,13-16H2/t22-,23-/m0/s1.
What are the key properties of 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol?
2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol has a molecular weight of 439.46 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[(2R)-2-hydroxy-2-phenylethoxy]methyl]-4-nitrophenol is sourced from PubChem (CID 12030579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).