[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid

C25H30NO10P — CID 52947975

IUPAC[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid
SMILESCOc1cc(/C=C2\CN(P(=O)(O)O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H30NO10P/c1-31-19-9-15(10-20(32-2)24(19)35-5)7-17-13-26(37(28,29)30)14-18(23(17)27)8-16-11-21(33-3)25(36-6)22(12-16)34-4/h7-12H,13-14H2,1-6H3,(H2,28,29,30)/b17-7+,18-8+
InChIKeyHXBAJCJVGASJTO-ZEELXFFVSA-N
MW535.49 g/mol
LogP3.18
Rot. Bonds9

About [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid

[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid (PubChem CID 52947975) has the molecular formula C25H30NO10P and a molecular weight of 535.49 g/mol. Its IUPAC name is [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid.

Molecular Properties

Compound Name[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid
PubChem CID52947975
Molecular FormulaC25H30NO10P
Molecular Weight535.49 g/mol
Exact Mass535.16
IUPAC Name[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid
SMILESCOc1cc(/C=C2\CN(P(=O)(O)O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H30NO10P/c1-31-19-9-15(10-20(32-2)24(19)35-5)7-17-13-26(37(28,29)30)14-18(23(17)27)8-16-11-21(33-3)25(36-6)22(12-16)34-4/h7-12H,13-14H2,1-6H3,(H2,28,29,30)/b17-7+,18-8+
InChIKeyHXBAJCJVGASJTO-ZEELXFFVSA-N
XLogP3.18
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one
CID 118707694
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 11838038
(2E,6E)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 19655750
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide
CID 175442751
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 92858091
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one
CID 162673644
(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one
CID 56940959
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 6024938
(1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
CID 98185570

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid?
The IUPAC name of [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid (CID 52947975) is [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid.
What is the SMILES notation for [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid?
The canonical SMILES for [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid is COc1cc(/C=C2\CN(P(=O)(O)O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC.
What is the InChIKey of [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid?
The InChIKey is HXBAJCJVGASJTO-ZEELXFFVSA-N. The full InChI is InChI=1S/C25H30NO10P/c1-31-19-9-15(10-20(32-2)24(19)35-5)7-17-13-26(37(28,29)30)14-18(23(17)27)8-16-11-21(33-3)25(36-6)22(12-16)34-4/h7-12H,13-14H2,1-6H3,(H2,28,29,30)/b17-7+,18-8+.
What are the key properties of [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid?
[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid has a molecular weight of 535.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid is sourced from PubChem (CID 52947975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).