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

C32H35ClO5 — CID 175657563

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

2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid (PubChem CID 175657563) has the molecular formula C32H35ClO5 and a molecular weight of 535.08 g/mol. Its IUPAC name is 2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid
• PubChem CID: 175657563
• Molecular Formula: C32H35ClO5
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid
• SMILES: C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C)O[C@H]1c1cc(Oc2cc(C)cc(C)c2C)ccc1OCC(=O)O
• InChI: InChI=1S/C32H35ClO5/c1-18(2)26-16-27(23-7-9-24(33)10-8-23)22(6)37-32(26)28-15-25(11-12-29(28)36-17-31(34)35)38-30-14-19(3)13-20(4)21(30)5/h7-15,22,26-27,32H,1,16-17H2,2-6H3,(H,34,35)/t22-,26+,27-,32-/m1/s1
• InChIKey: NRWDSOKODPWFJO-JFEZTOQFSA-N
• XLogP: 8.35
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid (CID 175657563) is 2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](C)O[C@H]1c1cc(Oc2cc(C)cc(C)c2C)ccc1OCC(=O)O.

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

The InChIKey is NRWDSOKODPWFJO-JFEZTOQFSA-N. The full InChI is InChI=1S/C32H35ClO5/c1-18(2)26-16-27(23-7-9-24(33)10-8-23)22(6)37-32(26)28-15-25(11-12-29(28)36-17-31(34)35)38-30-14-19(3)13-20(4)21(30)5/h7-15,22,26-27,32H,1,16-17H2,2-6H3,(H,34,35)/t22-,26+,27-,32-/m1/s1.

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

2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid has a molecular weight of 535.08 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid is sourced from PubChem (CID 175657563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).