2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid

C28H25Cl4NO6 — CID 169323797

IUPAC2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCC/C=C/CCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C28H25Cl4NO6/c29-20-13-17(9-10-25(34)35)14-21(30)26(20)38-11-5-1-2-6-12-39-27-22(31)15-18(16-23(27)32)33-24-8-4-3-7-19(24)28(36)37/h1-4,7-8,13-16,33H,5-6,9-12H2,(H,34,35)(H,36,37)/b2-1+
InChIKeyHVZVKHJNLKNWQA-OWOJBTEDSA-N
MW613.32 g/mol
LogP8.55
Rot. Bonds14

About 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid

2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid (PubChem CID 169323797) has the molecular formula C28H25Cl4NO6 and a molecular weight of 613.32 g/mol. Its IUPAC name is 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid
PubChem CID169323797
Molecular FormulaC28H25Cl4NO6
Molecular Weight613.32 g/mol
Exact Mass611.04
IUPAC Name2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCC/C=C/CCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C28H25Cl4NO6/c29-20-13-17(9-10-25(34)35)14-21(30)26(20)38-11-5-1-2-6-12-39-27-22(31)15-18(16-23(27)32)33-24-8-4-3-7-19(24)28(36)37/h1-4,7-8,13-16,33H,5-6,9-12H2,(H,34,35)(H,36,37)/b2-1+
InChIKeyHVZVKHJNLKNWQA-OWOJBTEDSA-N
XLogP8.55
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.32
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid?
The IUPAC name of 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid (CID 169323797) is 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid.
What is the SMILES notation for 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid?
The canonical SMILES for 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid is O=C(O)CCc1cc(Cl)c(OCC/C=C/CCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid?
The InChIKey is HVZVKHJNLKNWQA-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H25Cl4NO6/c29-20-13-17(9-10-25(34)35)14-21(30)26(20)38-11-5-1-2-6-12-39-27-22(31)15-18(16-23(27)32)33-24-8-4-3-7-19(24)28(36)37/h1-4,7-8,13-16,33H,5-6,9-12H2,(H,34,35)(H,36,37)/b2-1+.
What are the key properties of 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid?
2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid has a molecular weight of 613.32 g/mol, XLogP of 8.55, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]hex-3-enoxy]-3,5-dichloroanilino]benzoic acid is sourced from PubChem (CID 169323797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).