(1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

C24H21Cl2NO5 — CID 57317198

IUPAC(1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
SMILESC=C(NOCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C24H21Cl2NO5/c1-16(18-6-4-3-5-7-18)27-30-15-29-24(28)17(2)31-20-9-11-21(12-10-20)32-23-13-8-19(25)14-22(23)26/h3-14,17,27H,1,15H2,2H3
InChIKeyQGSZBGPXRWOLRG-UHFFFAOYSA-N
MW474.34 g/mol
LogP6.25
Rot. Bonds10

About (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

(1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate (PubChem CID 57317198) has the molecular formula C24H21Cl2NO5 and a molecular weight of 474.34 g/mol. Its IUPAC name is (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Name(1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
PubChem CID57317198
Molecular FormulaC24H21Cl2NO5
Molecular Weight474.34 g/mol
Exact Mass473.08
IUPAC Name(1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
SMILESC=C(NOCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C24H21Cl2NO5/c1-16(18-6-4-3-5-7-18)27-30-15-29-24(28)17(2)31-20-9-11-21(12-10-20)32-23-13-8-19(25)14-22(23)26/h3-14,17,27H,1,15H2,2H3
InChIKeyQGSZBGPXRWOLRG-UHFFFAOYSA-N
XLogP6.25
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate?
The IUPAC name of (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate (CID 57317198) is (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate.
What is the SMILES notation for (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate?
The canonical SMILES for (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate is C=C(NOCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1ccccc1.
What is the InChIKey of (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate?
The InChIKey is QGSZBGPXRWOLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO5/c1-16(18-6-4-3-5-7-18)27-30-15-29-24(28)17(2)31-20-9-11-21(12-10-20)32-23-13-8-19(25)14-22(23)26/h3-14,17,27H,1,15H2,2H3.
What are the key properties of (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate?
(1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate has a molecular weight of 474.34 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylethenylamino)oxymethyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate is sourced from PubChem (CID 57317198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).