(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol

C22H21NO5 — CID 15313691

IUPAC(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
SMILESO=[N+]([O-])C[C@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C22H21NO5/c24-20(14-23(25)26)19-11-12-21(27-15-17-7-3-1-4-8-17)22(13-19)28-16-18-9-5-2-6-10-18/h1-13,20,24H,14-16H2/t20-/m0/s1
InChIKeyZDTPGOFRVWSBGZ-FQEVSTJZSA-N
MW379.41 g/mol
LogP4.15
Rot. Bonds9

About (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol

(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol (PubChem CID 15313691) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol.

Molecular Properties

Compound Name(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
PubChem CID15313691
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
SMILESO=[N+]([O-])C[C@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C22H21NO5/c24-20(14-23(25)26)19-11-12-21(27-15-17-7-3-1-4-8-17)22(13-19)28-16-18-9-5-2-6-10-18/h1-13,20,24H,14-16H2/t20-/m0/s1
InChIKeyZDTPGOFRVWSBGZ-FQEVSTJZSA-N
XLogP4.15
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
1-(4-methoxy-3-phenylmethoxyphenyl)butan-1-ol
CID 83951248
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
2-chloro-1-(3-chloro-4-phenylmethoxyphenyl)ethanol
CID 23191762
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol?
The IUPAC name of (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol (CID 15313691) is (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol.
What is the SMILES notation for (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol?
The canonical SMILES for (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol is O=[N+]([O-])C[C@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol?
The InChIKey is ZDTPGOFRVWSBGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21NO5/c24-20(14-23(25)26)19-11-12-21(27-15-17-7-3-1-4-8-17)22(13-19)28-16-18-9-5-2-6-10-18/h1-13,20,24H,14-16H2/t20-/m0/s1.
What are the key properties of (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol?
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol has a molecular weight of 379.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol is sourced from PubChem (CID 15313691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).