methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate

C25H24O5 — CID 2444541

IUPACmethyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\CC(C)C/C(=C\c3ccc(C(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C25H24O5/c1-16-12-21(14-17-4-8-19(9-5-17)24(27)29-2)23(26)22(13-16)15-18-6-10-20(11-7-18)25(28)30-3/h4-11,14-16H,12-13H2,1-3H3/b21-14+,22-15+
InChIKeyLKHFKBBXLACNLG-NNFYUIBOSA-N
MW404.46 g/mol
LogP4.73
Rot. Bonds4

About methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate

methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate (PubChem CID 2444541) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
PubChem CID2444541
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Namemethyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\CC(C)C/C(=C\c3ccc(C(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C25H24O5/c1-16-12-21(14-17-4-8-19(9-5-17)24(27)29-2)23(26)22(13-16)15-18-6-10-20(11-7-18)25(28)30-3/h4-11,14-16H,12-13H2,1-3H3/b21-14+,22-15+
InChIKeyLKHFKBBXLACNLG-NNFYUIBOSA-N
XLogP4.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6303931
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
CID 2697308
methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 23827804
methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
CID 126844828
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791
(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6379368
(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
CID 17386127
methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
CID 164672982
ethane;methyl 4-formylbenzoate
CID 91069506
ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate
CID 4736130

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate (CID 2444541) is methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\CC(C)C/C(=C\c3ccc(C(=O)OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate?
The InChIKey is LKHFKBBXLACNLG-NNFYUIBOSA-N. The full InChI is InChI=1S/C25H24O5/c1-16-12-21(14-17-4-8-19(9-5-17)24(27)29-2)23(26)22(13-16)15-18-6-10-20(11-7-18)25(28)30-3/h4-11,14-16H,12-13H2,1-3H3/b21-14+,22-15+.
What are the key properties of methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate?
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate has a molecular weight of 404.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate is sourced from PubChem (CID 2444541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).