1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one

C22H34FO5P — CID 87871950

IUPAC1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
SMILESCOc1c(C=CC(=O)C(C)(F)OP(C)(=O)OC)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H34FO5P/c1-20(2,3)16-13-15(19(26-8)17(14-16)21(4,5)6)11-12-18(24)22(7,23)28-29(10,25)27-9/h11-14H,1-10H3
InChIKeyCJWWNIVWIWEHIC-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.04
Rot. Bonds7

About 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one

1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one (PubChem CID 87871950) has the molecular formula C22H34FO5P and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
PubChem CID87871950
Molecular FormulaC22H34FO5P
Molecular Weight428.48 g/mol
Exact Mass428.21
IUPAC Name1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
SMILESCOc1c(C=CC(=O)C(C)(F)OP(C)(=O)OC)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H34FO5P/c1-20(2,3)16-13-15(19(26-8)17(14-16)21(4,5)6)11-12-18(24)22(7,23)28-29(10,25)27-9/h11-14H,1-10H3
InChIKeyCJWWNIVWIWEHIC-UHFFFAOYSA-N
XLogP6.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.04
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-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87872041
4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one
CID 91607907
(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
(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one
CID 10069674
2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid
CID 58531885
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
(Z)-3-(3,5-ditert-butyl-2-hydroxyphenyl)prop-2-enamide
CID 170876665
4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate
CID 54711409
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 163079799
(E)-4-(3,5-ditert-butylphenyl)-1-diethoxyphosphoryl-1,1-difluorobut-3-en-2-one
CID 10048323
(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl) carbamate
CID 152515501

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one?
The IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one (CID 87871950) is 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one?
The canonical SMILES for 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one is COc1c(C=CC(=O)C(C)(F)OP(C)(=O)OC)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one?
The InChIKey is CJWWNIVWIWEHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FO5P/c1-20(2,3)16-13-15(19(26-8)17(14-16)21(4,5)6)11-12-18(24)22(7,23)28-29(10,25)27-9/h11-14H,1-10H3.
What are the key properties of 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one?
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one has a molecular weight of 428.48 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one is sourced from PubChem (CID 87871950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).