(E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one

C25H25NO5S — CID 19545046

About (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19545046) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19545046
• Molecular Formula: C25H25NO5S
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.15
• IUPAC Name: (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
• SMILES: CCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)s1
• InChI: InChI=1S/C25H25NO5S/c1-4-5-20-9-13-25(32-20)22(27)10-7-18-8-12-23(30-3)19(15-18)16-31-24-11-6-17(2)14-21(24)26(28)29/h6-15H,4-5,16H2,1-3H3/b10-7+
• InChIKey: ZOFNXCJXGNBCQV-JXMROGBWSA-N
• XLogP: 6.40
• TPSA: 78.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (CID 19545046) is (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is CCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)s1.

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

The InChIKey is ZOFNXCJXGNBCQV-JXMROGBWSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-4-5-20-9-13-25(32-20)22(27)10-7-18-8-12-23(30-3)19(15-18)16-31-24-11-6-17(2)14-21(24)26(28)29/h6-15H,4-5,16H2,1-3H3/b10-7+.

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

(E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 451.54 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19545046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).