2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid

C19H21ClNO5P — CID 22677724

IUPAC2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
SMILESCC1CCCOP(=O)(c2ccc(Oc3ccc(Cl)cc3)cc2)N1CC(=O)O
InChIInChI=1S/C19H21ClNO5P/c1-14-3-2-12-25-27(24,21(14)13-19(22)23)18-10-8-17(9-11-18)26-16-6-4-15(20)5-7-16/h4-11,14H,2-3,12-13H2,1H3,(H,22,23)
InChIKeyLTEJGXRFZHKRAE-UHFFFAOYSA-N
MW409.81 g/mol
LogP4.54
Rot. Bonds5

About 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid

2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid (PubChem CID 22677724) has the molecular formula C19H21ClNO5P and a molecular weight of 409.81 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
PubChem CID22677724
Molecular FormulaC19H21ClNO5P
Molecular Weight409.81 g/mol
Exact Mass409.08
IUPAC Name2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
SMILESCC1CCCOP(=O)(c2ccc(Oc3ccc(Cl)cc3)cc2)N1CC(=O)O
InChIInChI=1S/C19H21ClNO5P/c1-14-3-2-12-25-27(24,21(14)13-19(22)23)18-10-8-17(9-11-18)26-16-6-4-15(20)5-7-16/h4-11,14H,2-3,12-13H2,1H3,(H,22,23)
InChIKeyLTEJGXRFZHKRAE-UHFFFAOYSA-N
XLogP4.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid (CID 22677724) is 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid is CC1CCCOP(=O)(c2ccc(Oc3ccc(Cl)cc3)cc2)N1CC(=O)O.
What is the InChIKey of 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The InChIKey is LTEJGXRFZHKRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClNO5P/c1-14-3-2-12-25-27(24,21(14)13-19(22)23)18-10-8-17(9-11-18)26-16-6-4-15(20)5-7-16/h4-11,14H,2-3,12-13H2,1H3,(H,22,23).
What are the key properties of 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid has a molecular weight of 409.81 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid is sourced from PubChem (CID 22677724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).