3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde

C26H26O5 — CID 139194689

IUPAC3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde
SMILESCOc1c(C=O)cc(C)cc1/C=C1\CCC/C(=C\c2cc(C)cc(C=O)c2OC)C1=O
InChIInChI=1S/C26H26O5/c1-16-8-20(25(30-3)22(10-16)14-27)12-18-6-5-7-19(24(18)29)13-21-9-17(2)11-23(15-28)26(21)31-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+
InChIKeySAWODKMHDGPRFE-KLCVKJMQSA-N
MW418.49 g/mol
LogP5.17
Rot. Bonds6

About 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde

3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde (PubChem CID 139194689) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde
PubChem CID139194689
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde
SMILESCOc1c(C=O)cc(C)cc1/C=C1\CCC/C(=C\c2cc(C)cc(C=O)c2OC)C1=O
InChIInChI=1S/C26H26O5/c1-16-8-20(25(30-3)22(10-16)14-27)12-18-6-5-7-19(24(18)29)13-21-9-17(2)11-23(15-28)26(21)31-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+
InChIKeySAWODKMHDGPRFE-KLCVKJMQSA-N
XLogP5.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis[(2,4-dimethylphenyl)methylidene]cyclohexan-1-one
CID 46886187
(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 11838038
(2E,6E)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 19655750
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458
4-methoxy-7-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 82374449
(2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 73331441
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
(2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one
CID 157192811
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
5-[(2-methoxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50886258
(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 71508610
2,3-dimethoxy-4,5-dimethylbenzaldehyde
CID 66545575

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde?
The IUPAC name of 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde (CID 139194689) is 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde?
The canonical SMILES for 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde is COc1c(C=O)cc(C)cc1/C=C1\CCC/C(=C\c2cc(C)cc(C=O)c2OC)C1=O.
What is the InChIKey of 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde?
The InChIKey is SAWODKMHDGPRFE-KLCVKJMQSA-N. The full InChI is InChI=1S/C26H26O5/c1-16-8-20(25(30-3)22(10-16)14-27)12-18-6-5-7-19(24(18)29)13-21-9-17(2)11-23(15-28)26(21)31-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+.
What are the key properties of 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde?
3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde has a molecular weight of 418.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(3E)-3-[(3-formyl-2-methoxy-5-methylphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-methoxy-5-methylbenzaldehyde is sourced from PubChem (CID 139194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).