[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone

C21H17NO5 — CID 9112236

IUPAC[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
SMILESCOc1cc(C)ccc1Oc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5/c1-14-8-10-19(20(12-14)26-2)27-18-11-9-16(13-17(18)22(24)25)21(23)15-6-4-3-5-7-15/h3-13H,1-2H3
InChIKeyMWNGWYRHPQPMPV-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.94
Rot. Bonds6

About [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone

[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone (PubChem CID 9112236) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
PubChem CID9112236
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
SMILESCOc1cc(C)ccc1Oc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5/c1-14-8-10-19(20(12-14)26-2)27-18-11-9-16(13-17(18)22(24)25)21(23)15-6-4-3-5-7-15/h3-13H,1-2H3
InChIKeyMWNGWYRHPQPMPV-UHFFFAOYSA-N
XLogP4.94
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.94
H-Bond Donors ≤ 50
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

(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
(4-naphthalen-1-yloxy-3-nitrophenyl)-phenylmethanone
CID 1336772
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-[3-(4-benzoyl-2-nitrophenoxy)phenyl]acetamide
CID 40628670
3-(4-benzoyl-2-nitrophenoxy)benzaldehyde
CID 9281409

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone (CID 9112236) is [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone is COc1cc(C)ccc1Oc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone?
The InChIKey is MWNGWYRHPQPMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-14-8-10-19(20(12-14)26-2)27-18-11-9-16(13-17(18)22(24)25)21(23)15-6-4-3-5-7-15/h3-13H,1-2H3.
What are the key properties of [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone?
[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone has a molecular weight of 363.37 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 9112236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).