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

C22H18ClNO5S — CID 19555255

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

(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19555255) has the molecular formula C22H18ClNO5S and a molecular weight of 443.91 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19555255
• Molecular Formula: C22H18ClNO5S
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.06
• IUPAC Name: (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C22H18ClNO5S/c1-14-11-17(5-6-18(14)24(26)27)29-13-16-12-15(4-8-20(16)28-2)3-7-19(25)21-9-10-22(23)30-21/h3-12H,13H2,1-2H3/b7-3+
• InChIKey: QOMYMFYQKCUAAC-XVNBXDOJSA-N
• XLogP: 6.10
• TPSA: 78.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	6.10
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-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19555255) is (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1COc1ccc([N+](=O)[O-])c(C)c1.

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

The InChIKey is QOMYMFYQKCUAAC-XVNBXDOJSA-N. The full InChI is InChI=1S/C22H18ClNO5S/c1-14-11-17(5-6-18(14)24(26)27)29-13-16-12-15(4-8-20(16)28-2)3-7-19(25)21-9-10-22(23)30-21/h3-12H,13H2,1-2H3/b7-3+.

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

(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 443.91 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19555255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).