(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine

C24H28ClNO4P2 — CID 135031831

IUPAC(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
SMILESCCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClNO4P2/c1-4-29-32(28,30-5-2)24(3,20-16-18-21(25)19-17-20)26-31(27,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,27)/t24-/m0/s1
InChIKeySRMAOGURESHJQC-DEOSSOPVSA-N
MW491.89 g/mol
LogP6.30
Rot. Bonds10

About (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine

(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine (PubChem CID 135031831) has the molecular formula C24H28ClNO4P2 and a molecular weight of 491.89 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
PubChem CID135031831
Molecular FormulaC24H28ClNO4P2
Molecular Weight491.89 g/mol
Exact Mass491.12
IUPAC Name(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
SMILESCCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClNO4P2/c1-4-29-32(28,30-5-2)24(3,20-16-18-21(25)19-17-20)26-31(27,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,27)/t24-/m0/s1
InChIKeySRMAOGURESHJQC-DEOSSOPVSA-N
XLogP6.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 56.30
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 (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine (CID 135031831) is (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine is CCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine?
The InChIKey is SRMAOGURESHJQC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28ClNO4P2/c1-4-29-32(28,30-5-2)24(3,20-16-18-21(25)19-17-20)26-31(27,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,27)/t24-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine?
(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine has a molecular weight of 491.89 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine is sourced from PubChem (CID 135031831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).