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

C21H25ClNO5P — CID 22677727

IUPAC2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
SMILESCC(C)C1CCCOP(=O)(c2ccc(Oc3ccc(Cl)cc3)cc2)N1CC(=O)O
InChIInChI=1S/C21H25ClNO5P/c1-15(2)20-4-3-13-27-29(26,23(20)14-21(24)25)19-11-9-18(10-12-19)28-17-7-5-16(22)6-8-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyGLMAUBMHVNDSQI-UHFFFAOYSA-N
MW437.86 g/mol
LogP5.17
Rot. Bonds6

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

2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid (PubChem CID 22677727) has the molecular formula C21H25ClNO5P and a molecular weight of 437.86 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
PubChem CID22677727
Molecular FormulaC21H25ClNO5P
Molecular Weight437.86 g/mol
Exact Mass437.12
IUPAC Name2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
SMILESCC(C)C1CCCOP(=O)(c2ccc(Oc3ccc(Cl)cc3)cc2)N1CC(=O)O
InChIInChI=1S/C21H25ClNO5P/c1-15(2)20-4-3-13-27-29(26,23(20)14-21(24)25)19-11-9-18(10-12-19)28-17-7-5-16(22)6-8-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyGLMAUBMHVNDSQI-UHFFFAOYSA-N
XLogP5.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.86
LogP ≤ 55.17
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]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid (CID 22677727) is 2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid is CC(C)C1CCCOP(=O)(c2ccc(Oc3ccc(Cl)cc3)cc2)N1CC(=O)O.
What is the InChIKey of 2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The InChIKey is GLMAUBMHVNDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClNO5P/c1-15(2)20-4-3-13-27-29(26,23(20)14-21(24)25)19-11-9-18(10-12-19)28-17-7-5-16(22)6-8-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid has a molecular weight of 437.86 g/mol, XLogP of 5.17, 6 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]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid is sourced from PubChem (CID 22677727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).