(4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid

C16H18NO5P — CID 3075471

IUPAC(4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid
SMILESCCOC(=O)c1ccc(NCP(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C16H18NO5P/c1-2-21-16(18)13-8-10-14(11-9-13)17-12-23(19,20)22-15-6-4-3-5-7-15/h3-11,17H,2,12H2,1H3,(H,19,20)
InChIKeySAQDMEDRCBESIC-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.50
Rot. Bonds7

About (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid

(4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid (PubChem CID 3075471) has the molecular formula C16H18NO5P and a molecular weight of 335.30 g/mol. Its IUPAC name is (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid.

Molecular Properties

Compound Name(4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid
PubChem CID3075471
Molecular FormulaC16H18NO5P
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Name(4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid
SMILESCCOC(=O)c1ccc(NCP(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C16H18NO5P/c1-2-21-16(18)13-8-10-14(11-9-13)17-12-23(19,20)22-15-6-4-3-5-7-15/h3-11,17H,2,12H2,1H3,(H,19,20)
InChIKeySAQDMEDRCBESIC-UHFFFAOYSA-N
XLogP3.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid?
The IUPAC name of (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid (CID 3075471) is (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid.
What is the SMILES notation for (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid?
The canonical SMILES for (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid is CCOC(=O)c1ccc(NCP(=O)(O)Oc2ccccc2)cc1.
What is the InChIKey of (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid?
The InChIKey is SAQDMEDRCBESIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO5P/c1-2-21-16(18)13-8-10-14(11-9-13)17-12-23(19,20)22-15-6-4-3-5-7-15/h3-11,17H,2,12H2,1H3,(H,19,20).
What are the key properties of (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid?
(4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid has a molecular weight of 335.30 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid is sourced from PubChem (CID 3075471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).