4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline

C19H22BrClNO3P — CID 138970487

IUPAC4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline
SMILESCCOP(=O)(OCC)C(/C=C/c1ccccc1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrClNO3P/c1-3-24-26(23,25-4-2)19(22-17-12-10-16(20)11-13-17)14-9-15-7-5-6-8-18(15)21/h5-14,19,22H,3-4H2,1-2H3/b14-9+
InChIKeyDCMRSRHKVAGEGR-NTEUORMPSA-N
MW458.72 g/mol
LogP6.82
Rot. Bonds9

About 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline

4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline (PubChem CID 138970487) has the molecular formula C19H22BrClNO3P and a molecular weight of 458.72 g/mol. Its IUPAC name is 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline
PubChem CID138970487
Molecular FormulaC19H22BrClNO3P
Molecular Weight458.72 g/mol
Exact Mass457.02
IUPAC Name4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline
SMILESCCOP(=O)(OCC)C(/C=C/c1ccccc1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrClNO3P/c1-3-24-26(23,25-4-2)19(22-17-12-10-16(20)11-13-17)14-9-15-7-5-6-8-18(15)21/h5-14,19,22H,3-4H2,1-2H3/b14-9+
InChIKeyDCMRSRHKVAGEGR-NTEUORMPSA-N
XLogP6.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 56.82
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 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline?
The IUPAC name of 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline (CID 138970487) is 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline.
What is the SMILES notation for 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline?
The canonical SMILES for 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline is CCOP(=O)(OCC)C(/C=C/c1ccccc1Cl)Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline?
The InChIKey is DCMRSRHKVAGEGR-NTEUORMPSA-N. The full InChI is InChI=1S/C19H22BrClNO3P/c1-3-24-26(23,25-4-2)19(22-17-12-10-16(20)11-13-17)14-9-15-7-5-6-8-18(15)21/h5-14,19,22H,3-4H2,1-2H3/b14-9+.
What are the key properties of 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline?
4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline has a molecular weight of 458.72 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-3-(2-chlorophenyl)-1-diethoxyphosphorylprop-2-enyl]aniline is sourced from PubChem (CID 138970487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).