ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate

C29H27BrNO4P — CID 142403417

IUPACethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1[N+](=O)[O-])P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27BrNO4P/c1-2-35-29(32)28(22-23-14-12-13-21-27(23)31(33)34)36(30,24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-21,28H,2,22H2,1H3
InChIKeyXAXMOHIKAMOOIJ-UHFFFAOYSA-N
MW564.42 g/mol
LogP5.91
Rot. Bonds9

About ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate

ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate (PubChem CID 142403417) has the molecular formula C29H27BrNO4P and a molecular weight of 564.42 g/mol. Its IUPAC name is ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate
PubChem CID142403417
Molecular FormulaC29H27BrNO4P
Molecular Weight564.42 g/mol
Exact Mass563.09
IUPAC Nameethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1[N+](=O)[O-])P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27BrNO4P/c1-2-35-29(32)28(22-23-14-12-13-21-27(23)31(33)34)36(30,24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-21,28H,2,22H2,1H3
InChIKeyXAXMOHIKAMOOIJ-UHFFFAOYSA-N
XLogP5.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.42
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate (CID 142403417) is ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate is CCOC(=O)C(Cc1ccccc1[N+](=O)[O-])P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate?
The InChIKey is XAXMOHIKAMOOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrNO4P/c1-2-35-29(32)28(22-23-14-12-13-21-27(23)31(33)34)36(30,24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-21,28H,2,22H2,1H3.
What are the key properties of ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate?
ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate has a molecular weight of 564.42 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 142403417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).