(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C24H21BrClFO3S — CID 19544884

About (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19544884) has the molecular formula C24H21BrClFO3S and a molecular weight of 523.85 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19544884
• Molecular Formula: C24H21BrClFO3S
• Molecular Weight: 523.85 g/mol
• Exact Mass: 522.01
• IUPAC Name: (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: CCCc1sc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)cc1Br
• InChI: InChI=1S/C24H21BrClFO3S/c1-3-4-23-18(25)13-24(31-23)21(28)9-5-15-6-10-22(29-2)16(11-15)14-30-17-7-8-20(27)19(26)12-17/h5-13H,3-4,14H2,1-2H3/b9-5+
• InChIKey: KVJMPQPWTFGLEL-WEVVVXLNSA-N
• XLogP: 7.74
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.85
LogP ≤ 5	7.74
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)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19544884) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)cc1Br.

What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The InChIKey is KVJMPQPWTFGLEL-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H21BrClFO3S/c1-3-4-23-18(25)13-24(31-23)21(28)9-5-15-6-10-22(29-2)16(11-15)14-30-17-7-8-20(27)19(26)12-17/h5-13H,3-4,14H2,1-2H3/b9-5+.

What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 523.85 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19544884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).