(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide

C54H48Br2O4P2 — CID 165028845

IUPAC(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
SMILESCOC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24O2P.C18H15P.C9H9BrO2.BrH/c1-29-27(28)23-13-11-12-22(20-23)21-30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-20H,21H2,1H3;1-15H;2-5H,6H2,1H3;1H/q+1;;;/p-1
InChIKeyCXMRGESPVCXEDM-UHFFFAOYSA-M
MW982.73 g/mol
LogP7.78
Rot. Bonds11

About (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide

(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide (PubChem CID 165028845) has the molecular formula C54H48Br2O4P2 and a molecular weight of 982.73 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
PubChem CID165028845
Molecular FormulaC54H48Br2O4P2
Molecular Weight982.73 g/mol
Exact Mass980.14
IUPAC Name(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
SMILESCOC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24O2P.C18H15P.C9H9BrO2.BrH/c1-29-27(28)23-13-11-12-22(20-23)21-30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-20H,21H2,1H3;1-15H;2-5H,6H2,1H3;1H/q+1;;;/p-1
InChIKeyCXMRGESPVCXEDM-UHFFFAOYSA-M
XLogP7.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.73
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate
CID 165069833
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
CID 88721522
benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
CID 22376767
benzyl(triphenyl)phosphanium;triphenylphosphane
CID 90751570
[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
CID 56935297
[3-(methoxymethyl)phenyl]methyl-triphenylphosphanium bromide
CID 45043532
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium
CID 130412943
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide?
The IUPAC name of (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide (CID 165028845) is (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide is COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide?
The InChIKey is CXMRGESPVCXEDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24O2P.C18H15P.C9H9BrO2.BrH/c1-29-27(28)23-13-11-12-22(20-23)21-30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-20H,21H2,1H3;1-15H;2-5H,6H2,1H3;1H/q+1;;;/p-1.
What are the key properties of (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide?
(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide has a molecular weight of 982.73 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide is sourced from PubChem (CID 165028845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).