5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate

C14H18NO11P — CID 89356812

IUPAC5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate
SMILESO=C(CCCC(=O)OC(CO)COP(=O)(O)O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18NO11P/c16-8-12(9-24-27(21,22)23)26-14(18)3-1-2-13(17)25-11-6-4-10(5-7-11)15(19)20/h4-7,12,16H,1-3,8-9H2,(H2,21,22,23)
InChIKeyKKAXBDIFVVXAOE-UHFFFAOYSA-N
MW407.27 g/mol
LogP0.68
Rot. Bonds11

About 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate

5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate (PubChem CID 89356812) has the molecular formula C14H18NO11P and a molecular weight of 407.27 g/mol. Its IUPAC name is 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate
PubChem CID89356812
Molecular FormulaC14H18NO11P
Molecular Weight407.27 g/mol
Exact Mass407.06
IUPAC Name5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate
SMILESO=C(CCCC(=O)OC(CO)COP(=O)(O)O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18NO11P/c16-8-12(9-24-27(21,22)23)26-14(18)3-1-2-13(17)25-11-6-4-10(5-7-11)15(19)20/h4-7,12,16H,1-3,8-9H2,(H2,21,22,23)
InChIKeyKKAXBDIFVVXAOE-UHFFFAOYSA-N
XLogP0.68
TPSA182.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23395754
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate
CID 88813583
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate
CID 175151760
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 2-cyanoacetate
CID 12861984

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate?
The IUPAC name of 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate (CID 89356812) is 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate.
What is the SMILES notation for 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate?
The canonical SMILES for 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate is O=C(CCCC(=O)OC(CO)COP(=O)(O)O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate?
The InChIKey is KKAXBDIFVVXAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO11P/c16-8-12(9-24-27(21,22)23)26-14(18)3-1-2-13(17)25-11-6-4-10(5-7-11)15(19)20/h4-7,12,16H,1-3,8-9H2,(H2,21,22,23).
What are the key properties of 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate?
5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate has a molecular weight of 407.27 g/mol, XLogP of 0.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-hydroxy-3-phosphonooxypropan-2-yl) 1-O-(4-nitrophenyl) pentanedioate is sourced from PubChem (CID 89356812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).