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

C41H46O5 — CID 175656816

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

2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid (PubChem CID 175656816) has the molecular formula C41H46O5 and a molecular weight of 618.81 g/mol. Its IUPAC name is 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-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)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid
• PubChem CID: 175656816
• Molecular Formula: C41H46O5
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.33
• IUPAC Name: 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-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(-c3ccccc3)cc2)[C@@H](CCCC)O[C@H]1c1cc(Oc2cc(C)cc(C)c2C)ccc1OCC(=O)O
• InChI: InChI=1S/C41H46O5/c1-7-8-14-38-35(32-17-15-31(16-18-32)30-12-10-9-11-13-30)24-34(26(2)3)41(46-38)36-23-33(19-20-37(36)44-25-40(42)43)45-39-22-27(4)21-28(5)29(39)6/h9-13,15-23,34-35,38,41H,2,7-8,14,24-25H2,1,3-6H3,(H,42,43)/t34-,35-,38+,41+/m0/s1
• InChIKey: FJRPFQRXVNVLSM-AAUMAZCNSA-N
• XLogP: 10.53
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	10.53
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)-6-butyl-5-(4-phenylphenyl)-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)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid (CID 175656816) is 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-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)-6-butyl-5-(4-phenylphenyl)-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)-6-butyl-5-(4-phenylphenyl)-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(-c3ccccc3)cc2)[C@@H](CCCC)O[C@H]1c1cc(Oc2cc(C)cc(C)c2C)ccc1OCC(=O)O.

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

The InChIKey is FJRPFQRXVNVLSM-AAUMAZCNSA-N. The full InChI is InChI=1S/C41H46O5/c1-7-8-14-38-35(32-17-15-31(16-18-32)30-12-10-9-11-13-30)24-34(26(2)3)41(46-38)36-23-33(19-20-37(36)44-25-40(42)43)45-39-22-27(4)21-28(5)29(39)6/h9-13,15-23,34-35,38,41H,2,7-8,14,24-25H2,1,3-6H3,(H,42,43)/t34-,35-,38+,41+/m0/s1.

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

2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid has a molecular weight of 618.81 g/mol, XLogP of 10.53, 12 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)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid is sourced from PubChem (CID 175656816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).