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

C22H35O5P — CID 87872041

IUPAC1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
SMILESCOc1c(C=CC(=O)C(C)OP(C)(=O)OC)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H35O5P/c1-15(27-28(10,24)26-9)19(23)12-11-16-13-17(21(2,3)4)14-18(20(16)25-8)22(5,6)7/h11-15H,1-10H3
InChIKeyFQSHUVYTYLNSOL-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.75
Rot. Bonds7

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

1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one (PubChem CID 87872041) has the molecular formula C22H35O5P and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
PubChem CID87872041
Molecular FormulaC22H35O5P
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Name1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
SMILESCOc1c(C=CC(=O)C(C)OP(C)(=O)OC)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H35O5P/c1-15(27-28(10,24)26-9)19(23)12-11-16-13-17(21(2,3)4)14-18(20(16)25-8)22(5,6)7/h11-15H,1-10H3
InChIKeyFQSHUVYTYLNSOL-UHFFFAOYSA-N
XLogP5.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.75
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
4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one
CID 91607907
(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873208
2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid
CID 58531885
(E)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-4-diethoxyphosphoryl-4-fluoropent-1-en-3-one
CID 10321126
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
(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
[2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane
CID 143260568
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one?
The IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one (CID 87872041) is 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one?
The canonical SMILES for 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one is COc1c(C=CC(=O)C(C)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-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one?
The InChIKey is FQSHUVYTYLNSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35O5P/c1-15(27-28(10,24)26-9)19(23)12-11-16-13-17(21(2,3)4)14-18(20(16)25-8)22(5,6)7/h11-15H,1-10H3.
What are the key properties of 1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one?
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one has a molecular weight of 410.49 g/mol, XLogP of 5.75, 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-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one is sourced from PubChem (CID 87872041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).