3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione

C19H24O4Se — CID 173264541

IUPAC3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2[SeH])c(=O)c1=O
InChIInChI=1S/C19H24O4Se/c1-18(2,3)12-9-10(16(24)17(23-12)19(4,5)6)8-11-13(20)14(21)15(11)22-7/h8-9,24H,1-7H3
InChIKeyGRNHKCGXIZIGCX-UHFFFAOYSA-N
MW395.36 g/mol
LogP2.79
Rot. Bonds2

About 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione

3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 173264541) has the molecular formula C19H24O4Se and a molecular weight of 395.36 g/mol. Its IUPAC name is 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID173264541
Molecular FormulaC19H24O4Se
Molecular Weight395.36 g/mol
Exact Mass396.08
IUPAC Name3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2[SeH])c(=O)c1=O
InChIInChI=1S/C19H24O4Se/c1-18(2,3)12-9-10(16(24)17(23-12)19(4,5)6)8-11-13(20)14(21)15(11)22-7/h8-9,24H,1-7H3
InChIKeyGRNHKCGXIZIGCX-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione (CID 173264541) is 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2[SeH])c(=O)c1=O.
What is the InChIKey of 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is GRNHKCGXIZIGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4Se/c1-18(2,3)12-9-10(16(24)17(23-12)19(4,5)6)8-11-13(20)14(21)15(11)22-7/h8-9,24H,1-7H3.
What are the key properties of 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione?
3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 395.36 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 173264541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).