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

C23H21NO5S — CID 19557036

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

(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19557036) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19557036
• Molecular Formula: C23H21NO5S
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.11
• IUPAC Name: (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: CCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3)c2)s1
• InChI: InChI=1S/C23H21NO5S/c1-3-20-10-13-23(30-20)21(25)11-4-16-5-12-22(28-2)17(14-16)15-29-19-8-6-18(7-9-19)24(26)27/h4-14H,3,15H2,1-2H3/b11-4+
• InChIKey: KOJYHMIVKXSLEM-NYYWCZLTSA-N
• XLogP: 5.70
• TPSA: 78.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	5.70
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)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19557036) is (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3)c2)s1.

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

The InChIKey is KOJYHMIVKXSLEM-NYYWCZLTSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-3-20-10-13-23(30-20)21(25)11-4-16-5-12-22(28-2)17(14-16)15-29-19-8-6-18(7-9-19)24(26)27/h4-14H,3,15H2,1-2H3/b11-4+.

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

(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 423.49 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19557036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).