(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one

C22H35O5P — CID 10024553

IUPAC(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one
SMILESCC/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C22H35O5P/c1-10-16(19(23)14-28(25,26-8)27-9)11-15-12-17(21(2,3)4)20(24)18(13-15)22(5,6)7/h11-13,24H,10,14H2,1-9H3/b16-11+
InChIKeyKKNSADAGDCYUPN-LFIBNONCSA-N
MW410.49 g/mol
LogP5.84
Rot. Bonds7

About (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one

(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one (PubChem CID 10024553) has the molecular formula C22H35O5P and a molecular weight of 410.49 g/mol. Its IUPAC name is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one
PubChem CID10024553
Molecular FormulaC22H35O5P
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one
SMILESCC/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C22H35O5P/c1-10-16(19(23)14-28(25,26-8)27-9)11-15-12-17(21(2,3)4)20(24)18(13-15)22(5,6)7/h11-13,24H,10,14H2,1-9H3/b16-11+
InChIKeyKKNSADAGDCYUPN-LFIBNONCSA-N
XLogP5.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.84
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

(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one
CID 11743861
methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate
CID 6448191
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid
CID 6448189
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethenyl]-2,6-ditert-butylphenol
CID 14838595
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl-methoxyphosphinate);nickel(2+)
CID 15752109
2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
CID 3090895
2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
CID 158091243
bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)
CID 159158604
2,6-ditert-butyl-4-(2,2-diaminoethenyl)phenol
CID 88941839
(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
CID 173368528
2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 173093646
(3,5-ditert-butyl-4-hydroxyphenyl) dimethyl phosphate
CID 5134279

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one?
The IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one (CID 10024553) is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one.
What is the SMILES notation for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one?
The canonical SMILES for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one is CC/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)CP(=O)(OC)OC.
What is the InChIKey of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one?
The InChIKey is KKNSADAGDCYUPN-LFIBNONCSA-N. The full InChI is InChI=1S/C22H35O5P/c1-10-16(19(23)14-28(25,26-8)27-9)11-15-12-17(21(2,3)4)20(24)18(13-15)22(5,6)7/h11-13,24H,10,14H2,1-9H3/b16-11+.
What are the key properties of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one?
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one has a molecular weight of 410.49 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one is sourced from PubChem (CID 10024553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).