(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one

C17H17NO6 — CID 7931835

IUPAC(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Oc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H17NO6/c1-11(17(19)12-4-7-14(22-2)8-5-12)24-16-10-13(18(20)21)6-9-15(16)23-3/h4-11H,1-3H3/t11-/m0/s1
InChIKeyJCJFITDYGYJXQF-NSHDSACASA-N
MW331.32 g/mol
LogP3.26
Rot. Bonds7

About (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one

(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 7931835) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
PubChem CID7931835
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Oc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H17NO6/c1-11(17(19)12-4-7-14(22-2)8-5-12)24-16-10-13(18(20)21)6-9-15(16)23-3/h4-11H,1-3H3/t11-/m0/s1
InChIKeyJCJFITDYGYJXQF-NSHDSACASA-N
XLogP3.26
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645248
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
N-[4-[2-(4-methoxy-2-nitrophenoxy)propanoyl]phenyl]acetamide
CID 154763377
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 8941965
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
(2R)-N-(4-bromophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one (CID 7931835) is (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)[C@H](C)Oc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is JCJFITDYGYJXQF-NSHDSACASA-N. The full InChI is InChI=1S/C17H17NO6/c1-11(17(19)12-4-7-14(22-2)8-5-12)24-16-10-13(18(20)21)6-9-15(16)23-3/h4-11H,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one?
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 331.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 7931835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).