tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate

C30H34O6 — CID 72568896

IUPACtert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1ccc(-c2ccc(C=C(C(C)=O)C(=O)OC(C)(C)C)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H34O6/c1-19(31)25(27(33)35-29(3,4)5)17-21-9-13-23(14-10-21)24-15-11-22(12-16-24)18-26(20(2)32)28(34)36-30(6,7)8/h9-18H,1-8H3
InChIKeyJJRPSSWGYINLDM-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate

tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate (PubChem CID 72568896) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate
PubChem CID72568896
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Nametert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1ccc(-c2ccc(C=C(C(C)=O)C(=O)OC(C)(C)C)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H34O6/c1-19(31)25(27(33)35-29(3,4)5)17-21-9-13-23(14-10-21)24-15-11-22(12-16-24)18-26(20(2)32)28(34)36-30(6,7)8/h9-18H,1-8H3
InChIKeyJJRPSSWGYINLDM-UHFFFAOYSA-N
XLogP5.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate (CID 72568896) is tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate is CC(=O)C(=Cc1ccc(-c2ccc(C=C(C(C)=O)C(=O)OC(C)(C)C)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate?
The InChIKey is JJRPSSWGYINLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-19(31)25(27(33)35-29(3,4)5)17-21-9-13-23(14-10-21)24-15-11-22(12-16-24)18-26(20(2)32)28(34)36-30(6,7)8/h9-18H,1-8H3.
What are the key properties of tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate?
tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate has a molecular weight of 490.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 72568896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).