4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene

C22H36O6P2 — CID 54046503

IUPAC4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene
SMILESCC(C)OP(=O)(OC(C)C)C(=CC=Cc1ccccc1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C22H36O6P2/c1-17(2)25-29(23,26-18(3)4)22(16-12-15-21-13-10-9-11-14-21)30(24,27-19(5)6)28-20(7)8/h9-20H,1-8H3
InChIKeyLPXYCVRGGOYAGL-UHFFFAOYSA-N
MW458.47 g/mol
LogP7.63
Rot. Bonds12

About 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene

4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene (PubChem CID 54046503) has the molecular formula C22H36O6P2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene.

Molecular Properties

Compound Name4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene
PubChem CID54046503
Molecular FormulaC22H36O6P2
Molecular Weight458.47 g/mol
Exact Mass458.20
IUPAC Name4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene
SMILESCC(C)OP(=O)(OC(C)C)C(=CC=Cc1ccccc1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C22H36O6P2/c1-17(2)25-29(23,26-18(3)4)22(16-12-15-21-13-10-9-11-14-21)30(24,27-19(5)6)28-20(7)8/h9-20H,1-8H3
InChIKeyLPXYCVRGGOYAGL-UHFFFAOYSA-N
XLogP7.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3Z)-4-diethoxyphosphoryl-4-fluorobuta-1,3-dienyl]benzene
CID 135002683
4-methylpenta-1,3-dienylbenzene
CID 3614395
3-phenylprop-2-enal;propan-2-ol
CID 158457423
bis(2-methylpropyl) 2-cinnamylidenepropanedioate
CID 3022515
[(E)-2-[di(propan-2-yloxy)phosphorylmethylsulfonyl]ethenyl]benzene
CID 139060396
2-phenylethenyl(propan-2-yl)phosphinic acid
CID 67362871
[2-di(propan-2-yloxy)phosphoryl-1,2-diphenylethenyl]benzene
CID 102258998
1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene
CID 102126410
2-cinnamylidene-3-methylhepta-4,6-dienoic acid
CID 87092275
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
N,3-dimethyl-6-phenylhexa-3,5-dien-2-amine
CID 103092958
(E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol
CID 101157521

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene?
The IUPAC name of 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene (CID 54046503) is 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene.
What is the SMILES notation for 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene?
The canonical SMILES for 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene is CC(C)OP(=O)(OC(C)C)C(=CC=Cc1ccccc1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene?
The InChIKey is LPXYCVRGGOYAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6P2/c1-17(2)25-29(23,26-18(3)4)22(16-12-15-21-13-10-9-11-14-21)30(24,27-19(5)6)28-20(7)8/h9-20H,1-8H3.
What are the key properties of 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene?
4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene has a molecular weight of 458.47 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene is sourced from PubChem (CID 54046503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).