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

C30H31ClO4 — CID 175657691

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

2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 175657691) has the molecular formula C30H31ClO4 and a molecular weight of 491.03 g/mol. Its IUPAC name is 2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 175657691
• Molecular Formula: C30H31ClO4
• Molecular Weight: 491.03 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@@H]1CC[C@@H](Cc2ccc(Cl)cc2)O[C@H]1c1cc(Cc2ccccc2)ccc1OCC(=O)O
• InChI: InChI=1S/C30H31ClO4/c1-20(2)26-14-13-25(17-22-8-11-24(31)12-9-22)35-30(26)27-18-23(16-21-6-4-3-5-7-21)10-15-28(27)34-19-29(32)33/h3-12,15,18,25-26,30H,1,13-14,16-17,19H2,2H3,(H,32,33)/t25-,26-,30+/m0/s1
• InChIKey: QCNRRHLNWVMPPI-BRWNIOCJSA-N
• XLogP: 7.05
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.03
LogP ≤ 5	7.05
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-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 175657691) is 2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@@H]1CC[C@@H](Cc2ccc(Cl)cc2)O[C@H]1c1cc(Cc2ccccc2)ccc1OCC(=O)O.

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

The InChIKey is QCNRRHLNWVMPPI-BRWNIOCJSA-N. The full InChI is InChI=1S/C30H31ClO4/c1-20(2)26-14-13-25(17-22-8-11-24(31)12-9-22)35-30(26)27-18-23(16-21-6-4-3-5-7-21)10-15-28(27)34-19-29(32)33/h3-12,15,18,25-26,30H,1,13-14,16-17,19H2,2H3,(H,32,33)/t25-,26-,30+/m0/s1.

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

2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 491.03 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 175657691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).