ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate

C42H40O8 — CID 101480934

About ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate

ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate (PubChem CID 101480934) has the molecular formula C42H40O8 and a molecular weight of 672.77 g/mol. Its IUPAC name is ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate
• PubChem CID: 101480934
• Molecular Formula: C42H40O8
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.27
• IUPAC Name: ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate
• SMILES: CCOC(=O)/C(=C\c1cc(OC)c(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)Cc1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C42H40O8/c1-4-47-42(44)35(36(43)23-33-20-21-37(38(24-33)45-2)48-27-30-14-8-5-9-15-30)22-34-25-39(46-3)41(50-29-32-18-12-7-13-19-32)40(26-34)49-28-31-16-10-6-11-17-31/h5-22,24-26H,4,23,27-29H2,1-3H3/b35-22-
• InChIKey: HYMQNKDSEPKVLT-QHDYCIAZSA-N
• XLogP: 8.20
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate?

The IUPAC name of ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate (CID 101480934) is ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate.

What is the SMILES notation for ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate?

The canonical SMILES for ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate is CCOC(=O)/C(=C\c1cc(OC)c(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)Cc1ccc(OCc2ccccc2)c(OC)c1.

What is the InChIKey of ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate?

The InChIKey is HYMQNKDSEPKVLT-QHDYCIAZSA-N. The full InChI is InChI=1S/C42H40O8/c1-4-47-42(44)35(36(43)23-33-20-21-37(38(24-33)45-2)48-27-30-14-8-5-9-15-30)22-34-25-39(46-3)41(50-29-32-18-12-7-13-19-32)40(26-34)49-28-31-16-10-6-11-17-31/h5-22,24-26H,4,23,27-29H2,1-3H3/b35-22-.

What are the key properties of ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate?

ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate has a molecular weight of 672.77 g/mol, XLogP of 8.20, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate is sourced from PubChem (CID 101480934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).