(E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C25H26O3S — CID 19555109

About (E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19555109) has the molecular formula C25H26O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19555109
• Molecular Formula: C25H26O3S
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.16
• IUPAC Name: (E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H26O3S/c1-17(2)20-8-10-22(11-9-20)28-16-21-15-19(7-13-24(21)27-4)6-12-23(26)25-14-5-18(3)29-25/h5-15,17H,16H2,1-4H3/b12-6+
• InChIKey: GHCVOAGUTFHBJB-WUXMJOGZSA-N
• XLogP: 6.66
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	6.66
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-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 19555109) is (E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1COc1ccc(C(C)C)cc1.

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

The InChIKey is GHCVOAGUTFHBJB-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H26O3S/c1-17(2)20-8-10-22(11-9-20)28-16-21-15-19(7-13-24(21)27-4)6-12-23(26)25-14-5-18(3)29-25/h5-15,17H,16H2,1-4H3/b12-6+.

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

(E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 406.55 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).