sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

C36H48Cl2NNaO7 — CID 24847780

IUPACsodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)(O)C/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C22H38O5.C14H11Cl2NO2.Na/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3;1-7,17H,8H2,(H,18,19);/q;;+1/p-1/b12-10+;;
InChIKeyHDEFOQFNRFJUCB-PFNYCKIMSA-M
MW700.68 g/mol
LogP3.99
Rot. Bonds17

About sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 24847780) has the molecular formula C36H48Cl2NNaO7 and a molecular weight of 700.68 g/mol. Its IUPAC name is sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namesodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID24847780
Molecular FormulaC36H48Cl2NNaO7
Molecular Weight700.68 g/mol
Exact Mass699.27
IUPAC Namesodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)(O)C/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C22H38O5.C14H11Cl2NO2.Na/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3;1-7,17H,8H2,(H,18,19);/q;;+1/p-1/b12-10+;;
InChIKeyHDEFOQFNRFJUCB-PFNYCKIMSA-M
XLogP3.99
TPSA135.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.68
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 24847780) is sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCC(C)(O)C/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)OC.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+].
What is the InChIKey of sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is HDEFOQFNRFJUCB-PFNYCKIMSA-M. The full InChI is InChI=1S/C22H38O5.C14H11Cl2NO2.Na/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3;1-7,17H,8H2,(H,18,19);/q;;+1/p-1/b12-10+;;.
What are the key properties of sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 700.68 g/mol, XLogP of 3.99, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 24847780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).