4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid

C32H30O4P2 — CID 173284921

IUPAC4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid
SMILESCCC(C)OC(=O)C(=C(C(=O)O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30O4P2/c1-3-24(2)36-32(35)30(38(27-20-12-6-13-21-27)28-22-14-7-15-23-28)29(31(33)34)37(25-16-8-4-9-17-25)26-18-10-5-11-19-26/h4-24H,3H2,1-2H3,(H,33,34)
InChIKeyNDEOOYOEKBYOPD-UHFFFAOYSA-N
MW540.54 g/mol
LogP5.89
Rot. Bonds10

About 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid

4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid (PubChem CID 173284921) has the molecular formula C32H30O4P2 and a molecular weight of 540.54 g/mol. Its IUPAC name is 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid
PubChem CID173284921
Molecular FormulaC32H30O4P2
Molecular Weight540.54 g/mol
Exact Mass540.16
IUPAC Name4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid
SMILESCCC(C)OC(=O)C(=C(C(=O)O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30O4P2/c1-3-24(2)36-32(35)30(38(27-20-12-6-13-21-27)28-22-14-7-15-23-28)29(31(33)34)37(25-16-8-4-9-17-25)26-18-10-5-11-19-26/h4-24H,3H2,1-2H3,(H,33,34)
InChIKeyNDEOOYOEKBYOPD-UHFFFAOYSA-N
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid (CID 173284921) is 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid is CCC(C)OC(=O)C(=C(C(=O)O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid?
The InChIKey is NDEOOYOEKBYOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4P2/c1-3-24(2)36-32(35)30(38(27-20-12-6-13-21-27)28-22-14-7-15-23-28)29(31(33)34)37(25-16-8-4-9-17-25)26-18-10-5-11-19-26/h4-24H,3H2,1-2H3,(H,33,34).
What are the key properties of 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid?
4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid has a molecular weight of 540.54 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 173284921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).