4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol

C17H16ClNO4 — CID 175481164

IUPAC4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol
SMILESCCOc1ccc(CC(=Cc2cc(Cl)ccc2O)[N+](=O)[O-])cc1
InChIInChI=1S/C17H16ClNO4/c1-2-23-16-6-3-12(4-7-16)9-15(19(21)22)11-13-10-14(18)5-8-17(13)20/h3-8,10-11,20H,2,9H2,1H3
InChIKeyOJEMJKXDODVOBI-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.30
Rot. Bonds6

About 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol

4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol (PubChem CID 175481164) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol
PubChem CID175481164
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol
SMILESCCOc1ccc(CC(=Cc2cc(Cl)ccc2O)[N+](=O)[O-])cc1
InChIInChI=1S/C17H16ClNO4/c1-2-23-16-6-3-12(4-7-16)9-15(19(21)22)11-13-10-14(18)5-8-17(13)20/h3-8,10-11,20H,2,9H2,1H3
InChIKeyOJEMJKXDODVOBI-UHFFFAOYSA-N
XLogP4.30
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 135577243
4-fluoro-2-[(E)-2-nitrobut-1-enyl]phenol
CID 169099113
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)propan-2-one
CID 160743343
ethyl (E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 15311955
N-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)acetamide
CID 166208857
N-[1-(2,4-dichlorophenyl)ethyl]-2-(4-ethoxyphenyl)-N-methylacetamide
CID 55583785
1-chloro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948604
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 137151796
2-(4-chlorophenyl)-N'-[2-(4-ethoxyphenoxy)acetyl]acetohydrazide
CID 31467291

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol?
The IUPAC name of 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol (CID 175481164) is 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol.
What is the SMILES notation for 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol?
The canonical SMILES for 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol is CCOc1ccc(CC(=Cc2cc(Cl)ccc2O)[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol?
The InChIKey is OJEMJKXDODVOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-2-23-16-6-3-12(4-7-16)9-15(19(21)22)11-13-10-14(18)5-8-17(13)20/h3-8,10-11,20H,2,9H2,1H3.
What are the key properties of 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol?
4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol has a molecular weight of 333.77 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(4-ethoxyphenyl)-2-nitroprop-1-enyl]phenol is sourced from PubChem (CID 175481164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).