2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol

C24H34FO4P — CID 87087405

IUPAC2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol
SMILESCCOP(=O)(CC(O)c1cc(C)c(Cc2ccc(F)c(C(C)C)c2)c(C)c1)OCC
InChIInChI=1S/C24H34FO4P/c1-7-28-30(27,29-8-2)15-24(26)20-11-17(5)22(18(6)12-20)14-19-9-10-23(25)21(13-19)16(3)4/h9-13,16,24,26H,7-8,14-15H2,1-6H3
InChIKeyMWOGBAXJNNOUBO-UHFFFAOYSA-N
MW436.50 g/mol
LogP6.46
Rot. Bonds10

About 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol

2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol (PubChem CID 87087405) has the molecular formula C24H34FO4P and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol
PubChem CID87087405
Molecular FormulaC24H34FO4P
Molecular Weight436.50 g/mol
Exact Mass436.22
IUPAC Name2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol
SMILESCCOP(=O)(CC(O)c1cc(C)c(Cc2ccc(F)c(C(C)C)c2)c(C)c1)OCC
InChIInChI=1S/C24H34FO4P/c1-7-28-30(27,29-8-2)15-24(26)20-11-17(5)22(18(6)12-20)14-19-9-10-23(25)21(13-19)16(3)4/h9-13,16,24,26H,7-8,14-15H2,1-6H3
InChIKeyMWOGBAXJNNOUBO-UHFFFAOYSA-N
XLogP6.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
[2-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]-propylphosphinic acid
CID 68954892
2-[(4-fluoro-3-propan-2-ylphenyl)methyl]-1,3-dimethylbenzene
CID 141114297
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
CID 91146658
4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 174560749
bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium
CID 68960039
3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642924
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
[2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
CID 15942273
(1S)-2-diethoxyphosphoryl-1-(furan-2-yl)ethanol
CID 11299626
fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
CID 15941716

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol?
The IUPAC name of 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol (CID 87087405) is 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol.
What is the SMILES notation for 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol?
The canonical SMILES for 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol is CCOP(=O)(CC(O)c1cc(C)c(Cc2ccc(F)c(C(C)C)c2)c(C)c1)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol?
The InChIKey is MWOGBAXJNNOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FO4P/c1-7-28-30(27,29-8-2)15-24(26)20-11-17(5)22(18(6)12-20)14-19-9-10-23(25)21(13-19)16(3)4/h9-13,16,24,26H,7-8,14-15H2,1-6H3.
What are the key properties of 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol?
2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol has a molecular weight of 436.50 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol is sourced from PubChem (CID 87087405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).