methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate

C21H25NO5 — CID 22616629

IUPACmethyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
SMILESCCCCOc1c(-c2ccccc2)cc(CCCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25NO5/c1-3-4-13-27-21-18(17-10-6-5-7-11-17)14-16(15-19(21)22(24)25)9-8-12-20(23)26-2/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3
InChIKeyOGMUOEWFFWXECN-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.94
Rot. Bonds10

About methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate

methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate (PubChem CID 22616629) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
PubChem CID22616629
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
SMILESCCCCOc1c(-c2ccccc2)cc(CCCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25NO5/c1-3-4-13-27-21-18(17-10-6-5-7-11-17)14-16(15-19(21)22(24)25)9-8-12-20(23)26-2/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3
InChIKeyOGMUOEWFFWXECN-UHFFFAOYSA-N
XLogP4.94
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558791
3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 68826828
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate
CID 22616555
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
[(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate
CID 144839266
methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate
CID 22558813
methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558933
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate
CID 71425932
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
2-butoxy-1,3,5-trinitrobenzene
CID 13463049

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate?
The IUPAC name of methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate (CID 22616629) is methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate.
What is the SMILES notation for methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate?
The canonical SMILES for methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate is CCCCOc1c(-c2ccccc2)cc(CCCC(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate?
The InChIKey is OGMUOEWFFWXECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-4-13-27-21-18(17-10-6-5-7-11-17)14-16(15-19(21)22(24)25)9-8-12-20(23)26-2/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate?
methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate has a molecular weight of 371.43 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate is sourced from PubChem (CID 22616629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).