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

C40H44O5 — CID 175657158

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

2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(3,5-dimethylphenoxy)phenoxy]acetic acid (PubChem CID 175657158) has the molecular formula C40H44O5 and a molecular weight of 604.79 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-(3,5-dimethylphenoxy)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-(3,5-dimethylphenoxy)phenoxy]acetic acid
• PubChem CID: 175657158
• Molecular Formula: C40H44O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.32
• IUPAC Name: 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(3,5-dimethylphenoxy)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)c2)ccc1OCC(=O)O
• InChI: InChI=1S/C40H44O5/c1-6-7-13-38-35(31-16-14-30(15-17-31)29-11-9-8-10-12-29)24-34(26(2)3)40(45-38)36-23-32(18-19-37(36)43-25-39(41)42)44-33-21-27(4)20-28(5)22-33/h8-12,14-23,34-35,38,40H,2,6-7,13,24-25H2,1,3-5H3,(H,41,42)/t34-,35-,38+,40+/m0/s1
• InChIKey: GFCVVJSOCVJTAP-MUXLNHAWSA-N
• XLogP: 10.22
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	10.22
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-(3,5-dimethylphenoxy)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-(3,5-dimethylphenoxy)phenoxy]acetic acid (CID 175657158) is 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(3,5-dimethylphenoxy)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-(3,5-dimethylphenoxy)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-(3,5-dimethylphenoxy)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)c2)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-(3,5-dimethylphenoxy)phenoxy]acetic acid?

The InChIKey is GFCVVJSOCVJTAP-MUXLNHAWSA-N. The full InChI is InChI=1S/C40H44O5/c1-6-7-13-38-35(31-16-14-30(15-17-31)29-11-9-8-10-12-29)24-34(26(2)3)40(45-38)36-23-32(18-19-37(36)43-25-39(41)42)44-33-21-27(4)20-28(5)22-33/h8-12,14-23,34-35,38,40H,2,6-7,13,24-25H2,1,3-5H3,(H,41,42)/t34-,35-,38+,40+/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-(3,5-dimethylphenoxy)phenoxy]acetic acid?

2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(3,5-dimethylphenoxy)phenoxy]acetic acid has a molecular weight of 604.79 g/mol, XLogP of 10.22, 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-(3,5-dimethylphenoxy)phenoxy]acetic acid is sourced from PubChem (CID 175657158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).