(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium

C29H26O4P+ — CID 18789576

IUPAC(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium
SMILESCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC(C)=O
InChIInChI=1S/C29H26O4P/c1-22(30)33-28-20-23(18-19-27(28)29(31)32-2)21-34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-20H,21H2,1-2H3/q+1
InChIKeyBXGAYSUIIWSQDQ-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.89
Rot. Bonds7

About (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium

(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium (PubChem CID 18789576) has the molecular formula C29H26O4P+ and a molecular weight of 469.50 g/mol. Its IUPAC name is (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium
PubChem CID18789576
Molecular FormulaC29H26O4P+
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium
SMILESCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC(C)=O
InChIInChI=1S/C29H26O4P/c1-22(30)33-28-20-23(18-19-27(28)29(31)32-2)21-34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-20H,21H2,1-2H3/q+1
InChIKeyBXGAYSUIIWSQDQ-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
CID 56935297
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 121305797
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
CID 86613401
[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
CID 88721522
[3,4-bis(methoxymethoxy)phenyl]methyl-triphenylphosphanium
CID 22381105
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium
CID 10791716
benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
CID 22376767

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium (CID 18789576) is (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium is COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC(C)=O.
What is the InChIKey of (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium?
The InChIKey is BXGAYSUIIWSQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4P/c1-22(30)33-28-20-23(18-19-27(28)29(31)32-2)21-34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-20H,21H2,1-2H3/q+1.
What are the key properties of (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium?
(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium has a molecular weight of 469.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 18789576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).