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

C28H31ClO3S — CID 19545024

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

(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19545024) has the molecular formula C28H31ClO3S and a molecular weight of 483.07 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19545024
• Molecular Formula: C28H31ClO3S
• Molecular Weight: 483.07 g/mol
• Exact Mass: 482.17
• IUPAC Name: (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
• SMILES: CCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3cc(C)c(Cl)cc3C(C)C)c2)s1
• InChI: InChI=1S/C28H31ClO3S/c1-6-7-22-10-13-28(33-22)25(30)11-8-20-9-12-26(31-5)21(15-20)17-32-27-14-19(4)24(29)16-23(27)18(2)3/h8-16,18H,6-7,17H2,1-5H3/b11-8+
• InChIKey: DPUNUKNBARHOBG-DHZHZOJOSA-N
• XLogP: 8.27
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.07
LogP ≤ 5	8.27
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-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (CID 19545024) is (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is CCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3cc(C)c(Cl)cc3C(C)C)c2)s1.

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

The InChIKey is DPUNUKNBARHOBG-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H31ClO3S/c1-6-7-22-10-13-28(33-22)25(30)11-8-20-9-12-26(31-5)21(15-20)17-32-27-14-19(4)24(29)16-23(27)18(2)3/h8-16,18H,6-7,17H2,1-5H3/b11-8+.

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

(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 483.07 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19545024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).