ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate

C30H29BrNO2P — CID 134869217

IUPACethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N/C(C)=C/P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29BrNO2P/c1-3-34-30(33)28-21-13-14-22-29(28)32-24(2)23-35(31,25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-23,32H,3H2,1-2H3/b24-23+
InChIKeyLMCMEHXLGFLEEA-WCWDXBQESA-N
MW546.45 g/mol
LogP6.98
Rot. Bonds8

About ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate

ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate (PubChem CID 134869217) has the molecular formula C30H29BrNO2P and a molecular weight of 546.45 g/mol. Its IUPAC name is ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate
PubChem CID134869217
Molecular FormulaC30H29BrNO2P
Molecular Weight546.45 g/mol
Exact Mass545.11
IUPAC Nameethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N/C(C)=C/P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29BrNO2P/c1-3-34-30(33)28-21-13-14-22-29(28)32-24(2)23-35(31,25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-23,32H,3H2,1-2H3/b24-23+
InChIKeyLMCMEHXLGFLEEA-WCWDXBQESA-N
XLogP6.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzamide
CID 134868727
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672
ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
CID 8760106
ethyl 2-[[2-(methanesulfonamido)acetyl]amino]benzoate
CID 113001765
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
ethyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]benzoate
CID 2506632
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate (CID 134869217) is ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate is CCOC(=O)c1ccccc1N/C(C)=C/P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate?
The InChIKey is LMCMEHXLGFLEEA-WCWDXBQESA-N. The full InChI is InChI=1S/C30H29BrNO2P/c1-3-34-30(33)28-21-13-14-22-29(28)32-24(2)23-35(31,25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-23,32H,3H2,1-2H3/b24-23+.
What are the key properties of ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate?
ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate has a molecular weight of 546.45 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzoate is sourced from PubChem (CID 134869217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).