1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one

C17H16ClNO4 — CID 110311922

IUPAC1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClNO4/c1-11(2)17(20)13-5-8-16(15(9-13)19(21)22)23-10-12-3-6-14(18)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeyLUMWLCANGBPNTF-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.67
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one

1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one (PubChem CID 110311922) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
PubChem CID110311922
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClNO4/c1-11(2)17(20)13-5-8-16(15(9-13)19(21)22)23-10-12-3-6-14(18)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeyLUMWLCANGBPNTF-UHFFFAOYSA-N
XLogP4.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.67
H-Bond Donors ≤ 50
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

2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
CID 46703963
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
CID 82152166
2-[4-[(4-chloro-2-nitrophenoxy)methyl]phenyl]acetonitrile
CID 19050150
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one (CID 110311922) is 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one?
The InChIKey is LUMWLCANGBPNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-11(2)17(20)13-5-8-16(15(9-13)19(21)22)23-10-12-3-6-14(18)7-4-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one?
1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one has a molecular weight of 333.77 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one is sourced from PubChem (CID 110311922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).