[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide

C30H28BrO3P — CID 10886108

IUPAC[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
SMILESCO/C=C(/C(=O)OC)c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H28O3P.BrH/c1-32-22-29(30(31)33-2)28-21-13-12-14-24(28)23-34(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27;/h3-22H,23H2,1-2H3;1H/q+1;/p-1/b29-22+;
InChIKeyFPONJXHWIOEMKO-KKNNLOHISA-M
MW547.43 g/mol
LogP2.35
Rot. Bonds8

About [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide

[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide (PubChem CID 10886108) has the molecular formula C30H28BrO3P and a molecular weight of 547.43 g/mol. Its IUPAC name is [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
PubChem CID10886108
Molecular FormulaC30H28BrO3P
Molecular Weight547.43 g/mol
Exact Mass546.10
IUPAC Name[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
SMILESCO/C=C(/C(=O)OC)c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H28O3P.BrH/c1-32-22-29(30(31)33-2)28-21-13-12-14-24(28)23-34(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27;/h3-22H,23H2,1-2H3;1H/q+1;/p-1/b29-22+;
InChIKeyFPONJXHWIOEMKO-KKNNLOHISA-M
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate
CID 57099928
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate
CID 67680566
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide (CID 10886108) is [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide is CO/C=C(/C(=O)OC)c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is FPONJXHWIOEMKO-KKNNLOHISA-M. The full InChI is InChI=1S/C30H28O3P.BrH/c1-32-22-29(30(31)33-2)28-21-13-12-14-24(28)23-34(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27;/h3-22H,23H2,1-2H3;1H/q+1;/p-1/b29-22+;.
What are the key properties of [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide?
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 547.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 10886108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).