methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate

C21H26N2O5 — CID 67365069

IUPACmethyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1ccc([N+](=O)[O-])c(Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C21H26N2O5/c1-15-11-16(2)13-17(12-15)22-19-14-18(8-9-20(19)23(25)26)28-10-6-4-5-7-21(24)27-3/h8-9,11-14,22H,4-7,10H2,1-3H3
InChIKeyMXXCDHSUKXXJJE-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.07
Rot. Bonds10

About methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate

methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate (PubChem CID 67365069) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate
PubChem CID67365069
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1ccc([N+](=O)[O-])c(Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C21H26N2O5/c1-15-11-16(2)13-17(12-15)22-19-14-18(8-9-20(19)23(25)26)28-10-6-4-5-7-21(24)27-3/h8-9,11-14,22H,4-7,10H2,1-3H3
InChIKeyMXXCDHSUKXXJJE-UHFFFAOYSA-N
XLogP5.07
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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CID 161486740
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate
CID 54237557
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
5-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056
ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate
CID 134106607
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate
CID 69434854
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate?
The IUPAC name of methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate (CID 67365069) is methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate.
What is the SMILES notation for methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate?
The canonical SMILES for methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate is COC(=O)CCCCCOc1ccc([N+](=O)[O-])c(Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate?
The InChIKey is MXXCDHSUKXXJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-15-11-16(2)13-17(12-15)22-19-14-18(8-9-20(19)23(25)26)28-10-6-4-5-7-21(24)27-3/h8-9,11-14,22H,4-7,10H2,1-3H3.
What are the key properties of methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate?
methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate has a molecular weight of 386.45 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate is sourced from PubChem (CID 67365069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).