3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid

C22H22N3O8P — CID 42630858

IUPAC3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(CCCP(=O)(O)O)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N3O8P/c26-22-18(12-16-2-6-20(7-3-16)24(27)28)14-23(10-1-11-34(31,32)33)15-19(22)13-17-4-8-21(9-5-17)25(29)30/h2-9,12-13H,1,10-11,14-15H2,(H2,31,32,33)/b18-12+,19-13+
InChIKeyMRXTVXUJFJITPN-KLCVKJMQSA-N
MW487.41 g/mol
LogP3.42
Rot. Bonds8

About 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid

3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid (PubChem CID 42630858) has the molecular formula C22H22N3O8P and a molecular weight of 487.41 g/mol. Its IUPAC name is 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid
PubChem CID42630858
Molecular FormulaC22H22N3O8P
Molecular Weight487.41 g/mol
Exact Mass487.11
IUPAC Name3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(CCCP(=O)(O)O)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N3O8P/c26-22-18(12-16-2-6-20(7-3-16)24(27)28)14-23(10-1-11-34(31,32)33)15-19(22)13-17-4-8-21(9-5-17)25(29)30/h2-9,12-13H,1,10-11,14-15H2,(H2,31,32,33)/b18-12+,19-13+
InChIKeyMRXTVXUJFJITPN-KLCVKJMQSA-N
XLogP3.42
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide
CID 42632523
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6368502
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid?
The IUPAC name of 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid (CID 42630858) is 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid.
What is the SMILES notation for 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid?
The canonical SMILES for 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(CCCP(=O)(O)O)C/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid?
The InChIKey is MRXTVXUJFJITPN-KLCVKJMQSA-N. The full InChI is InChI=1S/C22H22N3O8P/c26-22-18(12-16-2-6-20(7-3-16)24(27)28)14-23(10-1-11-34(31,32)33)15-19(22)13-17-4-8-21(9-5-17)25(29)30/h2-9,12-13H,1,10-11,14-15H2,(H2,31,32,33)/b18-12+,19-13+.
What are the key properties of 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid?
3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid has a molecular weight of 487.41 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid is sourced from PubChem (CID 42630858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).