1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone

C16H14ClNO5 — CID 15508514

IUPAC1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone
SMILESCC(O)c1cc([N+](=O)[O-])ccc1OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO5/c1-10(19)14-8-13(18(21)22)6-7-16(14)23-9-15(20)11-2-4-12(17)5-3-11/h2-8,10,19H,9H2,1H3
InChIKeyNNVWPIBZUUFDJT-UHFFFAOYSA-N
MW335.74 g/mol
LogP3.56
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone

1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone (PubChem CID 15508514) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone
PubChem CID15508514
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone
SMILESCC(O)c1cc([N+](=O)[O-])ccc1OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO5/c1-10(19)14-8-13(18(21)22)6-7-16(14)23-9-15(20)11-2-4-12(17)5-3-11/h2-8,10,19H,9H2,1H3
InChIKeyNNVWPIBZUUFDJT-UHFFFAOYSA-N
XLogP3.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.56
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

1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylacetamide
CID 116541811
N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide
CID 104890441
(1R)-1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]ethanol
CID 104890071
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
CID 104890180
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone
CID 60623975
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890274
(1R)-1-[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 63364333

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone (CID 15508514) is 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone is CC(O)c1cc([N+](=O)[O-])ccc1OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone?
The InChIKey is NNVWPIBZUUFDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-10(19)14-8-13(18(21)22)6-7-16(14)23-9-15(20)11-2-4-12(17)5-3-11/h2-8,10,19H,9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone?
1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone has a molecular weight of 335.74 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone is sourced from PubChem (CID 15508514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).