1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate

C20H28O5 — CID 146213456

IUPAC1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
SMILESCCC(C)COC(=O)/C(=C\c1ccc(OC)cc1)C(=O)OCC(C)C
InChIInChI=1S/C20H28O5/c1-6-15(4)13-25-20(22)18(19(21)24-12-14(2)3)11-16-7-9-17(23-5)10-8-16/h7-11,14-15H,6,12-13H2,1-5H3/b18-11-
InChIKeyBIALOWISKYKNBZ-WQRHYEAKSA-N
MW348.44 g/mol
LogP3.87
Rot. Bonds9

About 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate

1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate (PubChem CID 146213456) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Name1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
PubChem CID146213456
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
SMILESCCC(C)COC(=O)/C(=C\c1ccc(OC)cc1)C(=O)OCC(C)C
InChIInChI=1S/C20H28O5/c1-6-15(4)13-25-20(22)18(19(21)24-12-14(2)3)11-16-7-9-17(23-5)10-8-16/h7-11,14-15H,6,12-13H2,1-5H3/b18-11-
InChIKeyBIALOWISKYKNBZ-WQRHYEAKSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate 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

methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160746832
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
CID 25251140
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032
2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 5379338
[(2S)-2-methylbutyl] 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 2735084
diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate
CID 176898205
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The IUPAC name of 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate (CID 146213456) is 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The canonical SMILES for 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate is CCC(C)COC(=O)/C(=C\c1ccc(OC)cc1)C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The InChIKey is BIALOWISKYKNBZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-15(4)13-25-20(22)18(19(21)24-12-14(2)3)11-16-7-9-17(23-5)10-8-16/h7-11,14-15H,6,12-13H2,1-5H3/b18-11-.
What are the key properties of 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate?
1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate has a molecular weight of 348.44 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 146213456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).