[4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid

C15H24NO6P — CID 67683733

IUPAC[4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid
SMILESCCCCOC(=O)NC(C)Cc1ccc(OCP(=O)(O)O)cc1
InChIInChI=1S/C15H24NO6P/c1-3-4-9-21-15(17)16-12(2)10-13-5-7-14(8-6-13)22-11-23(18,19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,17)(H2,18,19,20)
InChIKeyACKCKCQQWFHDTM-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.66
Rot. Bonds9

About [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid

[4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid (PubChem CID 67683733) has the molecular formula C15H24NO6P and a molecular weight of 345.33 g/mol. Its IUPAC name is [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid
PubChem CID67683733
Molecular FormulaC15H24NO6P
Molecular Weight345.33 g/mol
Exact Mass345.13
IUPAC Name[4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid
SMILESCCCCOC(=O)NC(C)Cc1ccc(OCP(=O)(O)O)cc1
InChIInChI=1S/C15H24NO6P/c1-3-4-9-21-15(17)16-12(2)10-13-5-7-14(8-6-13)22-11-23(18,19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,17)(H2,18,19,20)
InChIKeyACKCKCQQWFHDTM-UHFFFAOYSA-N
XLogP2.66
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid?
The IUPAC name of [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid (CID 67683733) is [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid?
The canonical SMILES for [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid is CCCCOC(=O)NC(C)Cc1ccc(OCP(=O)(O)O)cc1.
What is the InChIKey of [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid?
The InChIKey is ACKCKCQQWFHDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO6P/c1-3-4-9-21-15(17)16-12(2)10-13-5-7-14(8-6-13)22-11-23(18,19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,17)(H2,18,19,20).
What are the key properties of [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid?
[4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid has a molecular weight of 345.33 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(butoxycarbonylamino)propyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 67683733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).