4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol

C18H22Cl2N2O6 — CID 70188652

IUPAC4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol
SMILESCOc1cc(OC(CO)C(O)COc2cc(OC)c(Cl)cc2N)c(Cl)cc1N
InChIInChI=1S/C18H22Cl2N2O6/c1-25-14-5-17(12(22)3-9(14)19)27-8-13(24)18(7-23)28-15-6-16(26-2)11(21)4-10(15)20/h3-6,13,18,23-24H,7-8,21-22H2,1-2H3
InChIKeyMCURHVZFTJDFDM-UHFFFAOYSA-N
MW433.29 g/mol
LogP2.35
Rot. Bonds9

About 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol

4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol (PubChem CID 70188652) has the molecular formula C18H22Cl2N2O6 and a molecular weight of 433.29 g/mol. Its IUPAC name is 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol.

Molecular Properties

Compound Name4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol
PubChem CID70188652
Molecular FormulaC18H22Cl2N2O6
Molecular Weight433.29 g/mol
Exact Mass432.09
IUPAC Name4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol
SMILESCOc1cc(OC(CO)C(O)COc2cc(OC)c(Cl)cc2N)c(Cl)cc1N
InChIInChI=1S/C18H22Cl2N2O6/c1-25-14-5-17(12(22)3-9(14)19)27-8-13(24)18(7-23)28-15-6-16(26-2)11(21)4-10(15)20/h3-6,13,18,23-24H,7-8,21-22H2,1-2H3
InChIKeyMCURHVZFTJDFDM-UHFFFAOYSA-N
XLogP2.35
TPSA129.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-chloro-5-methoxyphenoxy)acetic acid
CID 18543387
methyl 2-(2-amino-4-chloro-5-methoxyphenoxy)acetate
CID 89053253
(2-amino-4-chloro-5-methoxyphenyl)methanol
CID 130139409
(4-amino-2-chloro-5-methoxyphenyl)methanol
CID 96834541
2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol
CID 157480582
4-butoxy-5-chloro-2-methoxyaniline
CID 131848144
1,5-dichloro-2-methoxy-4-propan-2-yloxybenzene
CID 153108822
2-chloro-5-methoxy-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54032840
5-chloro-4-methyl-2-(2-methylpropoxy)aniline
CID 82265214
3-(4-amino-2-methoxyphenoxy)propane-1,2-diol
CID 82842415
4-(5-chloro-2,4-dimethoxyphenyl)butane-1,2-diol
CID 83943367
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897865

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol?
The IUPAC name of 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol (CID 70188652) is 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol.
What is the SMILES notation for 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol?
The canonical SMILES for 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol is COc1cc(OC(CO)C(O)COc2cc(OC)c(Cl)cc2N)c(Cl)cc1N.
What is the InChIKey of 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol?
The InChIKey is MCURHVZFTJDFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O6/c1-25-14-5-17(12(22)3-9(14)19)27-8-13(24)18(7-23)28-15-6-16(26-2)11(21)4-10(15)20/h3-6,13,18,23-24H,7-8,21-22H2,1-2H3.
What are the key properties of 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol?
4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol has a molecular weight of 433.29 g/mol, XLogP of 2.35, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chloro-5-methoxyphenoxy)-2-(4-amino-2-chloro-5-methoxyphenoxy)butane-1,3-diol is sourced from PubChem (CID 70188652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).