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

C38H39ClO5 — CID 175656171

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

2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 175656171) has the molecular formula C38H39ClO5 and a molecular weight of 611.18 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 175656171
• Molecular Formula: C38H39ClO5
• Molecular Weight: 611.18 g/mol
• Exact Mass: 610.25
• IUPAC Name: 2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(Oc2ccc(Cl)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C38H39ClO5/c1-24(2)20-36-33(28-12-10-27(11-13-28)26-8-6-5-7-9-26)22-32(25(3)4)38(44-36)34-21-31(18-19-35(34)42-23-37(40)41)43-30-16-14-29(39)15-17-30/h5-19,21,24,32-33,36,38H,3,20,22-23H2,1-2,4H3,(H,40,41)/t32-,33-,36+,38+/m0/s1
• InChIKey: MXZIIAUNIQAFGB-DWBUDPMASA-N
• XLogP: 10.11
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.18
LogP ≤ 5	10.11
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-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 175656171) is 2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(Oc2ccc(Cl)cc2)ccc1OCC(=O)O.

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

The InChIKey is MXZIIAUNIQAFGB-DWBUDPMASA-N. The full InChI is InChI=1S/C38H39ClO5/c1-24(2)20-36-33(28-12-10-27(11-13-28)26-8-6-5-7-9-26)22-32(25(3)4)38(44-36)34-21-31(18-19-35(34)42-23-37(40)41)43-30-16-14-29(39)15-17-30/h5-19,21,24,32-33,36,38H,3,20,22-23H2,1-2,4H3,(H,40,41)/t32-,33-,36+,38+/m0/s1.

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

2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 611.18 g/mol, XLogP of 10.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 175656171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).