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

C27H25Cl4NO7 — CID 169323841

IUPAC2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCCCOCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C27H25Cl4NO7/c28-19-12-16(6-7-24(33)34)13-20(29)25(19)38-9-3-8-37-10-11-39-26-21(30)14-17(15-22(26)31)32-23-5-2-1-4-18(23)27(35)36/h1-2,4-5,12-15,32H,3,6-11H2,(H,33,34)(H,35,36)
InChIKeySFZCHDZNIKTJKK-UHFFFAOYSA-N
MW617.31 g/mol
LogP7.62
Rot. Bonds15

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

2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid (PubChem CID 169323841) has the molecular formula C27H25Cl4NO7 and a molecular weight of 617.31 g/mol. Its IUPAC name is 2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid
PubChem CID169323841
Molecular FormulaC27H25Cl4NO7
Molecular Weight617.31 g/mol
Exact Mass615.04
IUPAC Name2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCCCOCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C27H25Cl4NO7/c28-19-12-16(6-7-24(33)34)13-20(29)25(19)38-9-3-8-37-10-11-39-26-21(30)14-17(15-22(26)31)32-23-5-2-1-4-18(23)27(35)36/h1-2,4-5,12-15,32H,3,6-11H2,(H,33,34)(H,35,36)
InChIKeySFZCHDZNIKTJKK-UHFFFAOYSA-N
XLogP7.62
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.31
LogP ≤ 57.62
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-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid?
The IUPAC name of 2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid (CID 169323841) is 2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid is O=C(O)CCc1cc(Cl)c(OCCCOCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid?
The InChIKey is SFZCHDZNIKTJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl4NO7/c28-19-12-16(6-7-24(33)34)13-20(29)25(19)38-9-3-8-37-10-11-39-26-21(30)14-17(15-22(26)31)32-23-5-2-1-4-18(23)27(35)36/h1-2,4-5,12-15,32H,3,6-11H2,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid?
2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid has a molecular weight of 617.31 g/mol, XLogP of 7.62, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]benzoic acid is sourced from PubChem (CID 169323841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).