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

C28H30BrClO3S — CID 19544792

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

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19544792) has the molecular formula C28H30BrClO3S and a molecular weight of 561.97 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19544792
• Molecular Formula: C28H30BrClO3S
• Molecular Weight: 561.97 g/mol
• Exact Mass: 560.08
• IUPAC Name: (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: CCCc1sc(C(=O)/C=C/c2ccc(OC)c(COc3cc(C)c(Cl)cc3C(C)C)c2)cc1Br
• InChI: InChI=1S/C28H30BrClO3S/c1-6-7-27-22(29)15-28(34-27)24(31)10-8-19-9-11-25(32-5)20(13-19)16-33-26-12-18(4)23(30)14-21(26)17(2)3/h8-15,17H,6-7,16H2,1-5H3/b10-8+
• InChIKey: NNLSXQIQDTZDGR-CSKARUKUSA-N
• XLogP: 9.03
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.97
LogP ≤ 5	9.03
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-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19544792) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2ccc(OC)c(COc3cc(C)c(Cl)cc3C(C)C)c2)cc1Br.

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

The InChIKey is NNLSXQIQDTZDGR-CSKARUKUSA-N. The full InChI is InChI=1S/C28H30BrClO3S/c1-6-7-27-22(29)15-28(34-27)24(31)10-8-19-9-11-25(32-5)20(13-19)16-33-26-12-18(4)23(30)14-21(26)17(2)3/h8-15,17H,6-7,16H2,1-5H3/b10-8+.

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

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 561.97 g/mol, XLogP of 9.03, 10 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-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19544792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).