2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid

C28H28Cl3NO8 — CID 169323860

IUPAC2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCC[C@@H](O)[C@H](O)CCOc2ccc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C28H28Cl3NO8/c29-19-15-17(32-22-4-2-1-3-18(22)28(37)38)6-7-25(19)39-11-9-23(33)24(34)10-12-40-27-20(30)13-16(14-21(27)31)5-8-26(35)36/h1-4,6-7,13-15,23-24,32-34H,5,8-12H2,(H,35,36)(H,37,38)/t23-,24-/m1/s1
InChIKeyBBHCCBBCBXTZRH-DNQXCXABSA-N
MW612.89 g/mol
LogP6.07
Rot. Bonds15

About 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid

2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid (PubChem CID 169323860) has the molecular formula C28H28Cl3NO8 and a molecular weight of 612.89 g/mol. Its IUPAC name is 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid
PubChem CID169323860
Molecular FormulaC28H28Cl3NO8
Molecular Weight612.89 g/mol
Exact Mass611.09
IUPAC Name2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCC[C@@H](O)[C@H](O)CCOc2ccc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C28H28Cl3NO8/c29-19-15-17(32-22-4-2-1-3-18(22)28(37)38)6-7-25(19)39-11-9-23(33)24(34)10-12-40-27-20(30)13-16(14-21(27)31)5-8-26(35)36/h1-4,6-7,13-15,23-24,32-34H,5,8-12H2,(H,35,36)(H,37,38)/t23-,24-/m1/s1
InChIKeyBBHCCBBCBXTZRH-DNQXCXABSA-N
XLogP6.07
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid?
The IUPAC name of 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid (CID 169323860) is 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid.
What is the SMILES notation for 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid?
The canonical SMILES for 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid is O=C(O)CCc1cc(Cl)c(OCC[C@@H](O)[C@H](O)CCOc2ccc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid?
The InChIKey is BBHCCBBCBXTZRH-DNQXCXABSA-N. The full InChI is InChI=1S/C28H28Cl3NO8/c29-19-15-17(32-22-4-2-1-3-18(22)28(37)38)6-7-25(19)39-11-9-23(33)24(34)10-12-40-27-20(30)13-16(14-21(27)31)5-8-26(35)36/h1-4,6-7,13-15,23-24,32-34H,5,8-12H2,(H,35,36)(H,37,38)/t23-,24-/m1/s1.
What are the key properties of 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid?
2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid has a molecular weight of 612.89 g/mol, XLogP of 6.07, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4R)-6-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]-3,4-dihydroxyhexoxy]-3-chloroanilino]benzoic acid is sourced from PubChem (CID 169323860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).