(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

C26H22ClNO3 — CID 19559308

About (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559308) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559308
• Molecular Formula: C26H22ClNO3
• Molecular Weight: 431.92 g/mol
• Exact Mass: 431.13
• IUPAC Name: (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: Cc1cc(OCc2ccc(/C=C/C(=O)c3cccc(-n4cccc4)c3)o2)cc(C)c1Cl
• InChI: InChI=1S/C26H22ClNO3/c1-18-14-24(15-19(2)26(18)27)30-17-23-9-8-22(31-23)10-11-25(29)20-6-5-7-21(16-20)28-12-3-4-13-28/h3-16H,17H2,1-2H3/b11-10+
• InChIKey: LZONYHXFCVKUFZ-ZHACJKMWSA-N
• XLogP: 6.82
• TPSA: 44.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.92
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559308) is (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is Cc1cc(OCc2ccc(/C=C/C(=O)c3cccc(-n4cccc4)c3)o2)cc(C)c1Cl.

What is the InChIKey of (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The InChIKey is LZONYHXFCVKUFZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-18-14-24(15-19(2)26(18)27)30-17-23-9-8-22(31-23)10-11-25(29)20-6-5-7-21(16-20)28-12-3-4-13-28/h3-16H,17H2,1-2H3/b11-10+.

What are the key properties of (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 431.92 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).