2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

C15H14ClNO4 — CID 23434718

IUPAC2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESO=[N+]([O-])c1cc(C(O)CCl)ccc1OCc1ccccc1
InChIInChI=1S/C15H14ClNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8,14,18H,9-10H2
InChIKeyICLFFVKIMKRNGW-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.45
Rot. Bonds6

About 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (PubChem CID 23434718) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
PubChem CID23434718
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESO=[N+]([O-])c1cc(C(O)CCl)ccc1OCc1ccccc1
InChIInChI=1S/C15H14ClNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8,14,18H,9-10H2
InChIKeyICLFFVKIMKRNGW-UHFFFAOYSA-N
XLogP3.45
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol 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

(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
2-chloro-1-(3-chloro-4-phenylmethoxyphenyl)ethanol
CID 23191762
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 163494552
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (CID 23434718) is 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is O=[N+]([O-])c1cc(C(O)CCl)ccc1OCc1ccccc1.
What is the InChIKey of 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The InChIKey is ICLFFVKIMKRNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8,14,18H,9-10H2.
What are the key properties of 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol has a molecular weight of 307.73 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 23434718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).