(2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid

C30H42O9Si — CID 142687771

IUPAC(2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid
SMILESCCO[Si](CCCCCC/C(=C\c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1)C(=O)O)(OCC)OCC
InChIInChI=1S/C30H42O9Si/c1-6-36-40(37-7-2,38-8-3)20-12-10-9-11-13-24(29(31)32)21-23-14-17-26(18-15-23)39-30(33)25-16-19-27(34-4)28(22-25)35-5/h14-19,21-22H,6-13,20H2,1-5H3,(H,31,32)/b24-21+
InChIKeyOZWGWEVBUXITJH-DARPEHSRSA-N
MW574.74 g/mol
LogP6.39
Rot. Bonds19

About (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid

(2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid (PubChem CID 142687771) has the molecular formula C30H42O9Si and a molecular weight of 574.74 g/mol. Its IUPAC name is (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid
PubChem CID142687771
Molecular FormulaC30H42O9Si
Molecular Weight574.74 g/mol
Exact Mass574.26
IUPAC Name(2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid
SMILESCCO[Si](CCCCCC/C(=C\c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1)C(=O)O)(OCC)OCC
InChIInChI=1S/C30H42O9Si/c1-6-36-40(37-7-2,38-8-3)20-12-10-9-11-13-24(29(31)32)21-23-14-17-26(18-15-23)39-30(33)25-16-19-27(34-4)28(22-25)35-5/h14-19,21-22H,6-13,20H2,1-5H3,(H,31,32)/b24-21+
InChIKeyOZWGWEVBUXITJH-DARPEHSRSA-N
XLogP6.39
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-methoxyphenyl)methylidene]-10-triethoxysilyldecanoic acid
CID 142687822
(2E)-2-[(3-decoxy-4-methoxyphenyl)methylidene]-8-triethoxysilyloctanoic acid
CID 142687780
(2E)-2-[(4-propoxyphenyl)methylidene]-10-triethoxysilyldecanoic acid
CID 142687772
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
(2E)-2-[(3-methoxy-4-octoxyphenyl)methylidene]-8-trichlorosilyloctanoic acid
CID 142687917
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 19211175

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid?
The IUPAC name of (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid (CID 142687771) is (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid.
What is the SMILES notation for (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid?
The canonical SMILES for (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid is CCO[Si](CCCCCC/C(=C\c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1)C(=O)O)(OCC)OCC.
What is the InChIKey of (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid?
The InChIKey is OZWGWEVBUXITJH-DARPEHSRSA-N. The full InChI is InChI=1S/C30H42O9Si/c1-6-36-40(37-7-2,38-8-3)20-12-10-9-11-13-24(29(31)32)21-23-14-17-26(18-15-23)39-30(33)25-16-19-27(34-4)28(22-25)35-5/h14-19,21-22H,6-13,20H2,1-5H3,(H,31,32)/b24-21+.
What are the key properties of (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid?
(2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid has a molecular weight of 574.74 g/mol, XLogP of 6.39, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(3,4-dimethoxybenzoyl)oxyphenyl]methylidene]-8-triethoxysilyloctanoic acid is sourced from PubChem (CID 142687771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).