[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone

C21H17NO4 — CID 5164239

IUPAC[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone
SMILESCc1ccc(C)c(Oc2ccc([N+](=O)[O-])c(C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C21H17NO4/c1-14-8-9-15(2)20(12-14)26-17-10-11-19(22(24)25)18(13-17)21(23)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyMBDVSTZFCKLZBT-UHFFFAOYSA-N
MW347.37 g/mol
LogP5.23
Rot. Bonds5

About [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone

[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone (PubChem CID 5164239) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone
PubChem CID5164239
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone
SMILESCc1ccc(C)c(Oc2ccc([N+](=O)[O-])c(C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C21H17NO4/c1-14-8-9-15(2)20(12-14)26-17-10-11-19(22(24)25)18(13-17)21(23)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyMBDVSTZFCKLZBT-UHFFFAOYSA-N
XLogP5.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.23
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

1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529803
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
CID 9112236
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone?
The IUPAC name of [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone (CID 5164239) is [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone?
The canonical SMILES for [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone is Cc1ccc(C)c(Oc2ccc([N+](=O)[O-])c(C(=O)c3ccccc3)c2)c1.
What is the InChIKey of [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone?
The InChIKey is MBDVSTZFCKLZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-14-8-9-15(2)20(12-14)26-17-10-11-19(22(24)25)18(13-17)21(23)16-6-4-3-5-7-16/h3-13H,1-2H3.
What are the key properties of [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone?
[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone has a molecular weight of 347.37 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 5164239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).