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

C32H35ClO4 — CID 175657586

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

2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid (PubChem CID 175657586) has the molecular formula C32H35ClO4 and a molecular weight of 519.08 g/mol. Its IUPAC name is 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid
• PubChem CID: 175657586
• Molecular Formula: C32H35ClO4
• Molecular Weight: 519.08 g/mol
• Exact Mass: 518.22
• IUPAC Name: 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid
• SMILES: C=C(C)[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@@H](Cc2ccccc2)O[C@H]1c1c(C)cc(C)c(C)c1OCC(=O)O
• InChI: InChI=1S/C32H35ClO4/c1-19(2)26-17-27(24-12-9-13-25(33)16-24)28(15-23-10-7-6-8-11-23)37-32(26)30-21(4)14-20(3)22(5)31(30)36-18-29(34)35/h6-14,16,26-28,32H,1,15,17-18H2,2-5H3,(H,34,35)/t26-,27-,28+,32+/m0/s1
• InChIKey: CBLACUYFHZWEHS-NAQGONTDSA-N
• XLogP: 7.78
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.08
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid?

The IUPAC name of 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid (CID 175657586) is 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@@H](Cc2ccccc2)O[C@H]1c1c(C)cc(C)c(C)c1OCC(=O)O.

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

The InChIKey is CBLACUYFHZWEHS-NAQGONTDSA-N. The full InChI is InChI=1S/C32H35ClO4/c1-19(2)26-17-27(24-12-9-13-25(33)16-24)28(15-23-10-7-6-8-11-23)37-32(26)30-21(4)14-20(3)22(5)31(30)36-18-29(34)35/h6-14,16,26-28,32H,1,15,17-18H2,2-5H3,(H,34,35)/t26-,27-,28+,32+/m0/s1.

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

2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid has a molecular weight of 519.08 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid is sourced from PubChem (CID 175657586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).