methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate

C27H39O5P — CID 170659344

IUPACmethyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate
SMILESCCOP(=O)(OCC)c1ccc(C(CC(C)CC)(CC(C)C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C27H39O5P/c1-7-21(4)19-27(20-22(5)26(28)30-6,23-13-11-10-12-14-23)24-15-17-25(18-16-24)33(29,31-8-2)32-9-3/h10-18,21-22H,7-9,19-20H2,1-6H3
InChIKeyZROYIAYIFFPCDQ-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.50
Rot. Bonds13

About methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate

methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate (PubChem CID 170659344) has the molecular formula C27H39O5P and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate.

Molecular Properties

Compound Namemethyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate
PubChem CID170659344
Molecular FormulaC27H39O5P
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Namemethyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate
SMILESCCOP(=O)(OCC)c1ccc(C(CC(C)CC)(CC(C)C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C27H39O5P/c1-7-21(4)19-27(20-22(5)26(28)30-6,23-13-11-10-12-14-23)24-15-17-25(18-16-24)33(29,31-8-2)32-9-3/h10-18,21-22H,7-9,19-20H2,1-6H3
InChIKeyZROYIAYIFFPCDQ-UHFFFAOYSA-N
XLogP6.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587316
methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587327
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
5-O-ethyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;methane;decakis(2-methoxyethanol);methyl 2,8-dimethyl-4,4,6-triphenyldecanoate;pentakis(propan-2-ol);titanium
CID 161400095
methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587304
methyl 4,4-bis[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587333
2-(4-diethoxyphosphorylphenyl)acetic acid
CID 87462218
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
(1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid
CID 159093841
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
(3-methyl-1-phenyl-1-trimethylsilylpentyl) N,N-diethylcarbamate
CID 134905803
methyl (2R)-2-anilinobutanoate
CID 51891380

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate?
The IUPAC name of methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate (CID 170659344) is methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate.
What is the SMILES notation for methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate?
The canonical SMILES for methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate is CCOP(=O)(OCC)c1ccc(C(CC(C)CC)(CC(C)C(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate?
The InChIKey is ZROYIAYIFFPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O5P/c1-7-21(4)19-27(20-22(5)26(28)30-6,23-13-11-10-12-14-23)24-15-17-25(18-16-24)33(29,31-8-2)32-9-3/h10-18,21-22H,7-9,19-20H2,1-6H3.
What are the key properties of methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate?
methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate has a molecular weight of 474.58 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate is sourced from PubChem (CID 170659344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).