(2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone

C27H29O8P — CID 70012736

IUPAC(2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone
SMILESCCOc1cccc(OCC)c1C(=O)P(=O)(C(=O)c1c(OC)cc(OC)cc1OC)c1ccccc1
InChIInChI=1S/C27H29O8P/c1-6-34-20-14-11-15-21(35-7-2)24(20)26(28)36(30,19-12-9-8-10-13-19)27(29)25-22(32-4)16-18(31-3)17-23(25)33-5/h8-17H,6-7H2,1-5H3
InChIKeyCMFFXXBJEHZAST-UHFFFAOYSA-N
MW512.50 g/mol
LogP5.18
Rot. Bonds12

About (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone

(2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone (PubChem CID 70012736) has the molecular formula C27H29O8P and a molecular weight of 512.50 g/mol. Its IUPAC name is (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone.

Molecular Properties

Compound Name(2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone
PubChem CID70012736
Molecular FormulaC27H29O8P
Molecular Weight512.50 g/mol
Exact Mass512.16
IUPAC Name(2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone
SMILESCCOc1cccc(OCC)c1C(=O)P(=O)(C(=O)c1c(OC)cc(OC)cc1OC)c1ccccc1
InChIInChI=1S/C27H29O8P/c1-6-34-20-14-11-15-21(35-7-2)24(20)26(28)36(30,19-12-9-8-10-13-19)27(29)25-22(32-4)16-18(31-3)17-23(25)33-5/h8-17H,6-7H2,1-5H3
InChIKeyCMFFXXBJEHZAST-UHFFFAOYSA-N
XLogP5.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-methylphenyl)-[(2,6-diethoxybenzoyl)-phenylphosphoryl]methanone
CID 18514546
(2-chloro-6-methoxyphenyl)-[(2,6-dimethoxy-4-methylbenzoyl)-phenylphosphoryl]methanone
CID 70015697
[pentyl(phenyl)phosphoryl]-(2,4,6-trimethoxyphenyl)methanone
CID 18514103
2-(2-ethoxyphenoxy)-1-(2,4,6-trimethoxyphenyl)ethanone
CID 2105953
[[3-(chloromethyl)-2,6-dimethoxybenzoyl]-phenylphosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 123711505
[(2-ethoxy-6-methoxybenzoyl)-(2-methylpropyl)phosphoryl]-(2-ethoxy-6-methoxyphenyl)methanone
CID 86171400
[1-(2,6-diethoxybenzoyl)cyclohexyl]-oxo-(2,4,6-trimethoxybenzoyl)phosphanium
CID 173194926
[cyclopentyl-(2,4,6-trimethoxybenzoyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183526
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
1-(2-ethoxy-6-methoxyphenyl)ethenol
CID 142811438
[butan-2-yl-(2,4,6-trimethoxybenzoyl)phosphoryl]-(2,6-dimethylphenyl)methanone
CID 22183560
(2-chloro-6-methoxyphenyl)-[phenyl(propyl)phosphoryl]methanone
CID 18514206

Frequently Asked Questions

What is the IUPAC name of (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone?
The IUPAC name of (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone (CID 70012736) is (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone.
What is the SMILES notation for (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone?
The canonical SMILES for (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone is CCOc1cccc(OCC)c1C(=O)P(=O)(C(=O)c1c(OC)cc(OC)cc1OC)c1ccccc1.
What is the InChIKey of (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone?
The InChIKey is CMFFXXBJEHZAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29O8P/c1-6-34-20-14-11-15-21(35-7-2)24(20)26(28)36(30,19-12-9-8-10-13-19)27(29)25-22(32-4)16-18(31-3)17-23(25)33-5/h8-17H,6-7H2,1-5H3.
What are the key properties of (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone?
(2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone has a molecular weight of 512.50 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethoxyphenyl)-[phenyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone is sourced from PubChem (CID 70012736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).