4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one

C20H31O5P — CID 85115105

IUPAC4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one
SMILESCOP(=O)(OC)C(C)(C)C(=O)C=Cc1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C20H31O5P/c1-13(2)16-11-15(12-17(14(3)4)19(16)22)9-10-18(21)20(5,6)26(23,24-7)25-8/h9-14,22H,1-8H3
InChIKeyMYYZLFGAXNPMMG-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.49
Rot. Bonds8

About 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one

4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one (PubChem CID 85115105) has the molecular formula C20H31O5P and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one
PubChem CID85115105
Molecular FormulaC20H31O5P
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one
SMILESCOP(=O)(OC)C(C)(C)C(=O)C=Cc1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C20H31O5P/c1-13(2)16-11-15(12-17(14(3)4)19(16)22)9-10-18(21)20(5,6)26(23,24-7)25-8/h9-14,22H,1-8H3
InChIKeyMYYZLFGAXNPMMG-UHFFFAOYSA-N
XLogP5.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
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

4-dimethoxyphosphoryl-1-(4-hydroxy-3,5-dimethoxyphenyl)-4-methylpent-1-en-3-one
CID 85121259
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide
CID 70427358
(E)-4-(3,5-ditert-butylphenyl)-1-dimethoxyphosphoryl-1,1-difluorobut-3-en-2-one
CID 10069674
(E)-1-(3,5-ditert-butylphenyl)-4-dimethoxyphosphoryl-4-methylhex-1-en-3-one
CID 11742195
(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
CID 11429723
methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate
CID 174930250
4-methoxy-2,6-di(propan-2-yl)phenol
CID 19994197
2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
CID 20980847
4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 70633151
2-dimethoxyphosphoryl-2-methylpropanoic acid
CID 87489507
tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
CID 137443337
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641

Frequently Asked Questions

What is the IUPAC name of 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one?
The IUPAC name of 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one (CID 85115105) is 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one?
The canonical SMILES for 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one is COP(=O)(OC)C(C)(C)C(=O)C=Cc1cc(C(C)C)c(O)c(C(C)C)c1.
What is the InChIKey of 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one?
The InChIKey is MYYZLFGAXNPMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31O5P/c1-13(2)16-11-15(12-17(14(3)4)19(16)22)9-10-18(21)20(5,6)26(23,24-7)25-8/h9-14,22H,1-8H3.
What are the key properties of 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one?
4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one has a molecular weight of 382.44 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethoxyphosphoryl-1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-4-methylpent-1-en-3-one is sourced from PubChem (CID 85115105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).