3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione

C19H24O4Se2 — CID 18402135

IUPAC3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(C=C2C=C([Se]C(C)(C)C)OC([Se]C(C)(C)C)=C2)c(=O)c1=O
InChIInChI=1S/C19H24O4Se2/c1-18(2,3)24-13-9-11(10-14(23-13)25-19(4,5)6)8-12-15(20)16(21)17(12)22-7/h8-10H,1-7H3
InChIKeyGDRDFJNJUJIKPK-UHFFFAOYSA-N
MW474.32 g/mol
LogP3.23
Rot. Bonds4

About 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione

3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 18402135) has the molecular formula C19H24O4Se2 and a molecular weight of 474.32 g/mol. Its IUPAC name is 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID18402135
Molecular FormulaC19H24O4Se2
Molecular Weight474.32 g/mol
Exact Mass476.00
IUPAC Name3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(C=C2C=C([Se]C(C)(C)C)OC([Se]C(C)(C)C)=C2)c(=O)c1=O
InChIInChI=1S/C19H24O4Se2/c1-18(2,3)24-13-9-11(10-14(23-13)25-19(4,5)6)8-12-15(20)16(21)17(12)22-7/h8-10H,1-7H3
InChIKeyGDRDFJNJUJIKPK-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.23
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-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione (CID 18402135) is 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(C=C2C=C([Se]C(C)(C)C)OC([Se]C(C)(C)C)=C2)c(=O)c1=O.
What is the InChIKey of 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is GDRDFJNJUJIKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4Se2/c1-18(2,3)24-13-9-11(10-14(23-13)25-19(4,5)6)8-12-15(20)16(21)17(12)22-7/h8-10H,1-7H3.
What are the key properties of 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione?
3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 474.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-bis(tert-butylselanyl)pyran-4-ylidene]methyl]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18402135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).