(4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid

C15H17NO7P2 — CID 19975357

IUPAC(4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid
SMILESO=C(c1ccccc1)C(CC(P(=O)(O)O)P(=O)(O)O)c1ccccn1
InChIInChI=1S/C15H17NO7P2/c17-15(11-6-2-1-3-7-11)12(13-8-4-5-9-16-13)10-14(24(18,19)20)25(21,22)23/h1-9,12,14H,10H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyPLDTUJJDCAUISV-UHFFFAOYSA-N
MW385.25 g/mol
LogP2.12
Rot. Bonds7

About (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid

(4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid (PubChem CID 19975357) has the molecular formula C15H17NO7P2 and a molecular weight of 385.25 g/mol. Its IUPAC name is (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid.

Molecular Properties

Compound Name(4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid
PubChem CID19975357
Molecular FormulaC15H17NO7P2
Molecular Weight385.25 g/mol
Exact Mass385.05
IUPAC Name(4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid
SMILESO=C(c1ccccc1)C(CC(P(=O)(O)O)P(=O)(O)O)c1ccccn1
InChIInChI=1S/C15H17NO7P2/c17-15(11-6-2-1-3-7-11)12(13-8-4-5-9-16-13)10-14(24(18,19)20)25(21,22)23/h1-9,12,14H,10H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyPLDTUJJDCAUISV-UHFFFAOYSA-N
XLogP2.12
TPSA145.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 84609679
2-pyridin-2-ylbutanedioic acid
CID 67462885
4-hydroxy-2-pyridin-2-ylpentanoic acid
CID 24976010
[phosphono(pyridin-2-yl)methyl]azanium chloride
CID 10727876
2-phosphono-3-(2-pyridin-2-ylpropyl)butanedioic acid
CID 19955315
(2-oxo-2-phenyl-1-pyridin-2-ylethyl) acetate
CID 11780090
3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804
1-phenyl-3-phenylimino-2-pyridin-2-ylpropan-1-one
CID 91190415
2,2-difluoro-3-hydroxy-1-phenyl-3-pyridin-2-ylpropan-1-one
CID 164672038
(4S)-5-oxo-5-(3-phenylmethoxyphenyl)-4-pyridin-2-ylpentanoic acid
CID 70226743
5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride
CID 142115465
(2R)-1-(4-fluorophenyl)-2-phenyl-2-pyridin-2-ylethanone
CID 129396295

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid?
The IUPAC name of (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid (CID 19975357) is (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid.
What is the SMILES notation for (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid?
The canonical SMILES for (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid is O=C(c1ccccc1)C(CC(P(=O)(O)O)P(=O)(O)O)c1ccccn1.
What is the InChIKey of (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid?
The InChIKey is PLDTUJJDCAUISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7P2/c17-15(11-6-2-1-3-7-11)12(13-8-4-5-9-16-13)10-14(24(18,19)20)25(21,22)23/h1-9,12,14H,10H2,(H2,18,19,20)(H2,21,22,23).
What are the key properties of (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid?
(4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid has a molecular weight of 385.25 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenyl-1-phosphono-3-pyridin-2-ylbutyl)phosphonic acid is sourced from PubChem (CID 19975357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).