1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one

C31H26O2Se2 — CID 57408707

IUPAC1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one
SMILESCOc1ccc(C(=O)C(=C=C([Se]c2ccccc2)c2ccccc2)CC[Se]c2ccccc2)cc1
InChIInChI=1S/C31H26O2Se2/c1-33-27-19-17-25(18-20-27)31(32)26(21-22-34-28-13-7-3-8-14-28)23-30(24-11-5-2-6-12-24)35-29-15-9-4-10-16-29/h2-20H,21-22H2,1H3
InChIKeyFANHYOVQLXEJBX-UHFFFAOYSA-N
MW588.47 g/mol
LogP5.31
Rot. Bonds10

About 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one

1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one (PubChem CID 57408707) has the molecular formula C31H26O2Se2 and a molecular weight of 588.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one
PubChem CID57408707
Molecular FormulaC31H26O2Se2
Molecular Weight588.47 g/mol
Exact Mass590.03
IUPAC Name1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one
SMILESCOc1ccc(C(=O)C(=C=C([Se]c2ccccc2)c2ccccc2)CC[Se]c2ccccc2)cc1
InChIInChI=1S/C31H26O2Se2/c1-33-27-19-17-25(18-20-27)31(32)26(21-22-34-28-13-7-3-8-14-28)23-30(24-11-5-2-6-12-24)35-29-15-9-4-10-16-29/h2-20H,21-22H2,1H3
InChIKeyFANHYOVQLXEJBX-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[(E)-2-phenyl-1,2-bis(phenylselanyl)ethenyl]benzene
CID 71551226
methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate
CID 11613112
(Z)-1-(4-methoxyphenyl)-3-phenyl-3-phenylselanylprop-2-en-1-one
CID 15851628
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
(Z)-3-(4-methoxyphenyl)-3-phenylselanylprop-2-enoic acid
CID 12615337
1-[(E)-1-chloro-1-phenylselanylprop-1-en-2-yl]-4-methoxybenzene
CID 134920953
1-(4-methylphenyl)-3-phenylselanylpropan-1-one
CID 23246415
1-[2-(4-methoxyphenyl)phenyl]-2-phenylethane-1,2-dione
CID 70106493
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
[[2-(4-methoxyphenyl)-2-oxo-1-phenylethylidene]amino] acetate
CID 72596234
1-(3-methoxyphenyl)-2-phenylselanylethanone
CID 168868534
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one (CID 57408707) is 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one is COc1ccc(C(=O)C(=C=C([Se]c2ccccc2)c2ccccc2)CC[Se]c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one?
The InChIKey is FANHYOVQLXEJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O2Se2/c1-33-27-19-17-25(18-20-27)31(32)26(21-22-34-28-13-7-3-8-14-28)23-30(24-11-5-2-6-12-24)35-29-15-9-4-10-16-29/h2-20H,21-22H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one?
1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one has a molecular weight of 588.47 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-phenyl-4-phenylselanyl-2-(2-phenylselanylethyl)buta-2,3-dien-1-one is sourced from PubChem (CID 57408707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).