4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one

C23H37O5P — CID 91607907

IUPAC4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one
SMILESCCOP(=O)(CC)OCC(=O)C=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C23H37O5P/c1-10-27-29(25,11-2)28-16-19(24)13-12-17-14-18(22(3,4)5)15-20(21(17)26-9)23(6,7)8/h12-15H,10-11,16H2,1-9H3
InChIKeyOKIIKSYNZZUMGA-UHFFFAOYSA-N
MW424.52 g/mol
LogP6.14
Rot. Bonds9

About 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one

4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one (PubChem CID 91607907) has the molecular formula C23H37O5P and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one
PubChem CID91607907
Molecular FormulaC23H37O5P
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one
SMILESCCOP(=O)(CC)OCC(=O)C=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C23H37O5P/c1-10-27-29(25,11-2)28-16-19(24)13-12-17-14-18(22(3,4)5)15-20(21(17)26-9)23(6,7)8/h12-15H,10-11,16H2,1-9H3
InChIKeyOKIIKSYNZZUMGA-UHFFFAOYSA-N
XLogP6.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87871950
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87872041
(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one
CID 10321126
(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873208
2,6-ditert-butyl-4-[2-[ethoxy(ethyl)phosphoryl]oxyethyl]phenol
CID 174446624
2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid
CID 58531885
(E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one
CID 10048323
ethyl (E)-3-[5-tert-butyl-2-(dimethylcarbamoyloxy)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 71613276
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-(1,3-dioxolan-2-ylmethyl)methanimine
CID 118119683
(Z)-3-(3,5-ditert-butyl-2-hydroxyphenyl)prop-2-enamide
CID 170876665
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 163079799

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one?
The IUPAC name of 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one (CID 91607907) is 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one.
What is the SMILES notation for 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one?
The canonical SMILES for 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one is CCOP(=O)(CC)OCC(=O)C=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1OC.
What is the InChIKey of 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one?
The InChIKey is OKIIKSYNZZUMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37O5P/c1-10-27-29(25,11-2)28-16-19(24)13-12-17-14-18(22(3,4)5)15-20(21(17)26-9)23(6,7)8/h12-15H,10-11,16H2,1-9H3.
What are the key properties of 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one?
4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one has a molecular weight of 424.52 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one is sourced from PubChem (CID 91607907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).