2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid

C18H20Cl2NO5P — CID 88671909

IUPAC2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid
SMILESCc1cc(OP(=O)(CCNCC(=O)O)Oc2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C18H20Cl2NO5P/c1-12-9-14(3-5-16(12)19)25-27(24,8-7-21-11-18(22)23)26-15-4-6-17(20)13(2)10-15/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23)
InChIKeyIWANLIBUDZWCFY-UHFFFAOYSA-N
MW432.24 g/mol
LogP4.94
Rot. Bonds9

About 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid

2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid (PubChem CID 88671909) has the molecular formula C18H20Cl2NO5P and a molecular weight of 432.24 g/mol. Its IUPAC name is 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid
PubChem CID88671909
Molecular FormulaC18H20Cl2NO5P
Molecular Weight432.24 g/mol
Exact Mass431.05
IUPAC Name2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid
SMILESCc1cc(OP(=O)(CCNCC(=O)O)Oc2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C18H20Cl2NO5P/c1-12-9-14(3-5-16(12)19)25-27(24,8-7-21-11-18(22)23)26-15-4-6-17(20)13(2)10-15/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23)
InChIKeyIWANLIBUDZWCFY-UHFFFAOYSA-N
XLogP4.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid?
The IUPAC name of 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid (CID 88671909) is 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid.
What is the SMILES notation for 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid?
The canonical SMILES for 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid is Cc1cc(OP(=O)(CCNCC(=O)O)Oc2ccc(Cl)c(C)c2)ccc1Cl.
What is the InChIKey of 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid?
The InChIKey is IWANLIBUDZWCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2NO5P/c1-12-9-14(3-5-16(12)19)25-27(24,8-7-21-11-18(22)23)26-15-4-6-17(20)13(2)10-15/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid?
2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid has a molecular weight of 432.24 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bis(4-chloro-3-methylphenoxy)phosphorylethylamino]acetic acid is sourced from PubChem (CID 88671909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).