2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

C40H41Cl3O6 — CID 175655428

About 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 175655428) has the molecular formula C40H41Cl3O6 and a molecular weight of 724.12 g/mol. Its IUPAC name is 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 175655428
• Molecular Formula: C40H41Cl3O6
• Molecular Weight: 724.12 g/mol
• Exact Mass: 722.20
• IUPAC Name: 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](CCOc2cc(C)c(Cl)c(C)c2)O[C@H]1c1cc(Oc2cc(C)c(Cl)c(C)c2)ccc1OCC(=O)O
• InChI: InChI=1S/C40H41Cl3O6/c1-22(2)32-20-33(27-7-9-28(41)10-8-27)36(13-14-46-30-15-23(3)38(42)24(4)16-30)49-40(32)34-19-29(11-12-35(34)47-21-37(44)45)48-31-17-25(5)39(43)26(6)18-31/h7-12,15-19,32-33,36,40H,1,13-14,20-21H2,2-6H3,(H,44,45)/t32-,33-,36+,40+/m0/s1
• InChIKey: POUNWEHNFSRLPP-VMZCFSESSA-N
• XLogP: 11.41
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.12
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 175655428) is 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](CCOc2cc(C)c(Cl)c(C)c2)O[C@H]1c1cc(Oc2cc(C)c(Cl)c(C)c2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The InChIKey is POUNWEHNFSRLPP-VMZCFSESSA-N. The full InChI is InChI=1S/C40H41Cl3O6/c1-22(2)32-20-33(27-7-9-28(41)10-8-27)36(13-14-46-30-15-23(3)38(42)24(4)16-30)49-40(32)34-19-29(11-12-35(34)47-21-37(44)45)48-31-17-25(5)39(43)26(6)18-31/h7-12,15-19,32-33,36,40H,1,13-14,20-21H2,2-6H3,(H,44,45)/t32-,33-,36+,40+/m0/s1.

What are the key properties of 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 724.12 g/mol, XLogP of 11.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 175655428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).