4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline

C26H28Cl4N2O4 — CID 139626994

IUPAC4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline
SMILESCCCCOc1cc(Oc2c(Cl)cc(N)cc2Cl)c(OCCCC)c(Oc2c(Cl)cc(N)cc2Cl)c1
InChIInChI=1S/C26H28Cl4N2O4/c1-3-5-7-33-17-13-22(35-24-18(27)9-15(31)10-19(24)28)26(34-8-6-4-2)23(14-17)36-25-20(29)11-16(32)12-21(25)30/h9-14H,3-8,31-32H2,1-2H3
InChIKeyVNKHRFKJOBWUQJ-UHFFFAOYSA-N
MW574.33 g/mol
LogP9.41
Rot. Bonds12

About 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline

4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline (PubChem CID 139626994) has the molecular formula C26H28Cl4N2O4 and a molecular weight of 574.33 g/mol. Its IUPAC name is 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline.

Molecular Properties

Compound Name4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline
PubChem CID139626994
Molecular FormulaC26H28Cl4N2O4
Molecular Weight574.33 g/mol
Exact Mass572.08
IUPAC Name4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline
SMILESCCCCOc1cc(Oc2c(Cl)cc(N)cc2Cl)c(OCCCC)c(Oc2c(Cl)cc(N)cc2Cl)c1
InChIInChI=1S/C26H28Cl4N2O4/c1-3-5-7-33-17-13-22(35-24-18(27)9-15(31)10-19(24)28)26(34-8-6-4-2)23(14-17)36-25-20(29)11-16(32)12-21(25)30/h9-14H,3-8,31-32H2,1-2H3
InChIKeyVNKHRFKJOBWUQJ-UHFFFAOYSA-N
XLogP9.41
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.33
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-3-chloro-5-(trifluoromethyl)aniline
CID 154260016
2,4,6-tributoxyaniline
CID 130240432
3-butoxy-5-methylaniline
CID 112648427
1,3,5-tributoxybenzene
CID 15933337
4-butoxy-3,5-dichlorophenol
CID 91234331
3-chloro-4,5-diethoxyaniline
CID 13335752
2-butoxy-1,3,4,5-tetrachlorobenzene
CID 91736828
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
5-butoxy-1,3-dichloro-2-(chloromethyl)benzene
CID 166904722
3-(2,4-dichlorophenoxy)-5-propoxyaniline
CID 80748821

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline?
The IUPAC name of 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline (CID 139626994) is 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline.
What is the SMILES notation for 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline?
The canonical SMILES for 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline is CCCCOc1cc(Oc2c(Cl)cc(N)cc2Cl)c(OCCCC)c(Oc2c(Cl)cc(N)cc2Cl)c1.
What is the InChIKey of 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline?
The InChIKey is VNKHRFKJOBWUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl4N2O4/c1-3-5-7-33-17-13-22(35-24-18(27)9-15(31)10-19(24)28)26(34-8-6-4-2)23(14-17)36-25-20(29)11-16(32)12-21(25)30/h9-14H,3-8,31-32H2,1-2H3.
What are the key properties of 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline?
4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline has a molecular weight of 574.33 g/mol, XLogP of 9.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-2,6-dichlorophenoxy)-2,5-dibutoxyphenoxy]-3,5-dichloroaniline is sourced from PubChem (CID 139626994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).