2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid

C28H27Cl4NO7 — CID 169323857

IUPAC2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCCOCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl4NO7/c29-20-13-17(7-8-25(34)35)14-21(30)26(20)40-12-11-38-9-3-4-10-39-27-22(31)15-18(16-23(27)32)33-24-6-2-1-5-19(24)28(36)37/h1-2,5-6,13-16,33H,3-4,7-12H2,(H,34,35)(H,36,37)
InChIKeyGTRFZMBZNUAYJG-UHFFFAOYSA-N
MW631.34 g/mol
LogP8.01
Rot. Bonds16

About 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid

2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid (PubChem CID 169323857) has the molecular formula C28H27Cl4NO7 and a molecular weight of 631.34 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid
PubChem CID169323857
Molecular FormulaC28H27Cl4NO7
Molecular Weight631.34 g/mol
Exact Mass629.05
IUPAC Name2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCCOCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl4NO7/c29-20-13-17(7-8-25(34)35)14-21(30)26(20)40-12-11-38-9-3-4-10-39-27-22(31)15-18(16-23(27)32)33-24-6-2-1-5-19(24)28(36)37/h1-2,5-6,13-16,33H,3-4,7-12H2,(H,34,35)(H,36,37)
InChIKeyGTRFZMBZNUAYJG-UHFFFAOYSA-N
XLogP8.01
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.34
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid?
The IUPAC name of 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid (CID 169323857) is 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid.
What is the SMILES notation for 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid?
The canonical SMILES for 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid is O=C(O)CCc1cc(Cl)c(OCCOCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid?
The InChIKey is GTRFZMBZNUAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl4NO7/c29-20-13-17(7-8-25(34)35)14-21(30)26(20)40-12-11-38-9-3-4-10-39-27-22(31)15-18(16-23(27)32)33-24-6-2-1-5-19(24)28(36)37/h1-2,5-6,13-16,33H,3-4,7-12H2,(H,34,35)(H,36,37).
What are the key properties of 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid?
2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid has a molecular weight of 631.34 g/mol, XLogP of 8.01, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]ethoxy]butoxy]-3,5-dichloroanilino]benzoic acid is sourced from PubChem (CID 169323857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).