bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane

C27H25BrNO3P — CID 175546043

IUPACbromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane
SMILESCOc1ccc(C(C)P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H25BrNO3P/c1-21(22-18-19-27(32-2)26(20-22)29(30)31)33(28,23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,1-2H3
InChIKeyQZXNALJAGVDFDT-UHFFFAOYSA-N
MW522.38 g/mol
LogP6.50
Rot. Bonds7

About bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane

bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane (PubChem CID 175546043) has the molecular formula C27H25BrNO3P and a molecular weight of 522.38 g/mol. Its IUPAC name is bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Namebromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane
PubChem CID175546043
Molecular FormulaC27H25BrNO3P
Molecular Weight522.38 g/mol
Exact Mass521.08
IUPAC Namebromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane
SMILESCOc1ccc(C(C)P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H25BrNO3P/c1-21(22-18-19-27(32-2)26(20-22)29(30)31)33(28,23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,1-2H3
InChIKeyQZXNALJAGVDFDT-UHFFFAOYSA-N
XLogP6.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.38
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
(4-methoxy-3-nitrophenyl)-naphthalen-1-ylmethanol
CID 91678597
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
2-(4-methoxy-3-nitroanilino)propanoic acid
CID 113385258
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
CID 82348827

Frequently Asked Questions

What is the IUPAC name of bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane?
The IUPAC name of bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane (CID 175546043) is bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane.
What is the SMILES notation for bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane?
The canonical SMILES for bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane is COc1ccc(C(C)P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane?
The InChIKey is QZXNALJAGVDFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrNO3P/c1-21(22-18-19-27(32-2)26(20-22)29(30)31)33(28,23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,1-2H3.
What are the key properties of bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane?
bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane has a molecular weight of 522.38 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane is sourced from PubChem (CID 175546043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).