acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one)

C122H94Cl5N5O22 — CID 163330389

About acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one)

acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one) (PubChem CID 163330389) has the molecular formula C122H94Cl5N5O22 and a molecular weight of 2159.37 g/mol. Its IUPAC name is acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one).

Molecular Properties

• Compound Name: acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one)
• PubChem CID: 163330389
• Molecular Formula: C122H94Cl5N5O22
• Molecular Weight: 2159.37 g/mol
• Exact Mass: 2155.48
• IUPAC Name: acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one)
• SMILES: CC(=O)O.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1
• InChI: InChI=1S/5C24H18ClNO4.C2H4O2/c5*25-18-9-4-8-17(14-18)22-21(20(27)12-11-16-6-2-1-3-7-16)23(28)24(29)26(22)15-19-10-5-13-30-19;1-2(3)4/h5*1-14,22,28H,15H2;1H3,(H,3,4)/b5*12-11+
• InChIKey: UVXWWPOKFUPABX-JKTIKKMUSA-N
• XLogP: 25.65
• TPSA: 391.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2159.37
LogP ≤ 5	25.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one)?

The IUPAC name of acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one) (CID 163330389) is acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one).

What is the SMILES notation for acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one)?

The canonical SMILES for acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one) is CC(=O)O.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1.

What is the InChIKey of acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one)?

The InChIKey is UVXWWPOKFUPABX-JKTIKKMUSA-N. The full InChI is InChI=1S/5C24H18ClNO4.C2H4O2/c5*25-18-9-4-8-17(14-18)22-21(20(27)12-11-16-6-2-1-3-7-16)23(28)24(29)26(22)15-19-10-5-13-30-19;1-2(3)4/h5*1-14,22,28H,15H2;1H3,(H,3,4)/b5*12-11+;.

What are the key properties of acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one)?

acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one) has a molecular weight of 2159.37 g/mol, XLogP of 25.65, 30 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;pentakis(2-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one) is sourced from PubChem (CID 163330389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).