butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione

C27H28O6P+ — CID 175473426

IUPACbutyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione
SMILESCCCC[P+](=O)C(=O)c1c(OC)cccc1OC.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C13H18O4P/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-5-9-18(15)13(14)12-10(16-2)7-6-8-11(12)17-3/h1-10H;6-8H,4-5,9H2,1-3H3/q;+1
InChIKeyZWTJKHUDJVYPSA-UHFFFAOYSA-N
MW479.49 g/mol
LogP6.22
Rot. Bonds10

About butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione

butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione (PubChem CID 175473426) has the molecular formula C27H28O6P+ and a molecular weight of 479.49 g/mol. Its IUPAC name is butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione.

Molecular Properties

Compound Namebutyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione
PubChem CID175473426
Molecular FormulaC27H28O6P+
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Namebutyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione
SMILESCCCC[P+](=O)C(=O)c1c(OC)cccc1OC.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C13H18O4P/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-5-9-18(15)13(14)12-10(16-2)7-6-8-11(12)17-3/h1-10H;6-8H,4-5,9H2,1-3H3/q;+1
InChIKeyZWTJKHUDJVYPSA-UHFFFAOYSA-N
XLogP6.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethoxybenzoyl)-oxo-(5-phenylpentyl)phosphanium
CID 66688109
(2-chloro-6-methoxybenzoyl)-oxo-(6-phenylhexyl)phosphanium
CID 70016693
(2,6-dimethoxybenzoyl)-(2-methylpropyl)-oxophosphanium
CID 141294397
[(2,6-dimethoxybenzoyl)-octylphosphoryl]-phenylmethanone
CID 175778969
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone
CID 101304169
(2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium
CID 172770545
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
[butyl(ethyl)phosphanyl]-(2,6-dimethoxyphenyl)methanone
CID 154288254
2-decyl-6-methoxybenzoic acid
CID 20757679
methyl benzoate;pentane
CID 142510193
1-(2-methoxy-6-methylphenyl)pentan-1-one
CID 83950102

Frequently Asked Questions

What is the IUPAC name of butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione?
The IUPAC name of butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione (CID 175473426) is butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione.
What is the SMILES notation for butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione?
The canonical SMILES for butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione is CCCC[P+](=O)C(=O)c1c(OC)cccc1OC.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione?
The InChIKey is ZWTJKHUDJVYPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C13H18O4P/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-5-9-18(15)13(14)12-10(16-2)7-6-8-11(12)17-3/h1-10H;6-8H,4-5,9H2,1-3H3/q;+1.
What are the key properties of butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione?
butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione has a molecular weight of 479.49 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2,6-dimethoxybenzoyl)-oxophosphanium;1,2-diphenylethane-1,2-dione is sourced from PubChem (CID 175473426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).