5-cyano-2-dibutoxyphosphoryloxybenzoic acid

C16H22NO6P — CID 139439779

IUPAC5-cyano-2-dibutoxyphosphoryloxybenzoic acid
SMILESCCCCOP(=O)(OCCCC)Oc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C16H22NO6P/c1-3-5-9-21-24(20,22-10-6-4-2)23-15-8-7-13(12-17)11-14(15)16(18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKeyGISDPMWQVOYFJJ-UHFFFAOYSA-N
MW355.33 g/mol
LogP4.38
Rot. Bonds11

About 5-cyano-2-dibutoxyphosphoryloxybenzoic acid

5-cyano-2-dibutoxyphosphoryloxybenzoic acid (PubChem CID 139439779) has the molecular formula C16H22NO6P and a molecular weight of 355.33 g/mol. Its IUPAC name is 5-cyano-2-dibutoxyphosphoryloxybenzoic acid.

Molecular Properties

Compound Name5-cyano-2-dibutoxyphosphoryloxybenzoic acid
PubChem CID139439779
Molecular FormulaC16H22NO6P
Molecular Weight355.33 g/mol
Exact Mass355.12
IUPAC Name5-cyano-2-dibutoxyphosphoryloxybenzoic acid
SMILESCCCCOP(=O)(OCCCC)Oc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C16H22NO6P/c1-3-5-9-21-24(20,22-10-6-4-2)23-15-8-7-13(12-17)11-14(15)16(18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKeyGISDPMWQVOYFJJ-UHFFFAOYSA-N
XLogP4.38
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-dibutoxyphosphoryloxybenzoic acid?
The IUPAC name of 5-cyano-2-dibutoxyphosphoryloxybenzoic acid (CID 139439779) is 5-cyano-2-dibutoxyphosphoryloxybenzoic acid.
What is the SMILES notation for 5-cyano-2-dibutoxyphosphoryloxybenzoic acid?
The canonical SMILES for 5-cyano-2-dibutoxyphosphoryloxybenzoic acid is CCCCOP(=O)(OCCCC)Oc1ccc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-dibutoxyphosphoryloxybenzoic acid?
The InChIKey is GISDPMWQVOYFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO6P/c1-3-5-9-21-24(20,22-10-6-4-2)23-15-8-7-13(12-17)11-14(15)16(18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19).
What are the key properties of 5-cyano-2-dibutoxyphosphoryloxybenzoic acid?
5-cyano-2-dibutoxyphosphoryloxybenzoic acid has a molecular weight of 355.33 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-dibutoxyphosphoryloxybenzoic acid is sourced from PubChem (CID 139439779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).