methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate

C23H25O6P — CID 142733799

About methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate

methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate (PubChem CID 142733799) has the molecular formula C23H25O6P and a molecular weight of 428.42 g/mol. Its IUPAC name is methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate
• PubChem CID: 142733799
• Molecular Formula: C23H25O6P
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.14
• IUPAC Name: methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate
• SMILES: CCOP1(=O)Oc2cc(C)cc(C)c2C(c2ccc(OC)cc2)=C1/C=C/C(=O)OC
• InChI: InChI=1S/C23H25O6P/c1-6-28-30(25)20(11-12-21(24)27-5)23(17-7-9-18(26-4)10-8-17)22-16(3)13-15(2)14-19(22)29-30/h7-14H,6H2,1-5H3/b12-11+
• InChIKey: YSEYFPPPKFREPQ-VAWYXSNFSA-N
• XLogP: 5.42
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	5.42
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate (CID 142733799) is methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate is CCOP1(=O)Oc2cc(C)cc(C)c2C(c2ccc(OC)cc2)=C1/C=C/C(=O)OC.

What is the InChIKey of methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate?

The InChIKey is YSEYFPPPKFREPQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H25O6P/c1-6-28-30(25)20(11-12-21(24)27-5)23(17-7-9-18(26-4)10-8-17)22-16(3)13-15(2)14-19(22)29-30/h7-14H,6H2,1-5H3/b12-11+.

What are the key properties of methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate?

methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate has a molecular weight of 428.42 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate is sourced from PubChem (CID 142733799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).