1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene

C28H25F2O3P — CID 87624957

IUPAC1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene
SMILESCCCCP(=O)(Oc1ccc(-c2ccccc2)cc1F)Oc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C28H25F2O3P/c1-2-3-18-34(31,32-27-16-14-23(19-25(27)29)21-10-6-4-7-11-21)33-28-17-15-24(20-26(28)30)22-12-8-5-9-13-22/h4-17,19-20H,2-3,18H2,1H3
InChIKeyBMTPSOVLIWAHOV-UHFFFAOYSA-N
MW478.48 g/mol
LogP8.75
Rot. Bonds9

About 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene

1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene (PubChem CID 87624957) has the molecular formula C28H25F2O3P and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene.

Molecular Properties

Compound Name1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene
PubChem CID87624957
Molecular FormulaC28H25F2O3P
Molecular Weight478.48 g/mol
Exact Mass478.15
IUPAC Name1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene
SMILESCCCCP(=O)(Oc1ccc(-c2ccccc2)cc1F)Oc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C28H25F2O3P/c1-2-3-18-34(31,32-27-16-14-23(19-25(27)29)21-10-6-4-7-11-21)33-28-17-15-24(20-26(28)30)22-12-8-5-9-13-22/h4-17,19-20H,2-3,18H2,1H3
InChIKeyBMTPSOVLIWAHOV-UHFFFAOYSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene
CID 6425613
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate
CID 175191951
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
1-[2-[butyl-[2-(2-fluorophenyl)ethoxy]phosphoryl]oxyethyl]-2-fluorobenzene
CID 87154858
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470

Frequently Asked Questions

What is the IUPAC name of 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene?
The IUPAC name of 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene (CID 87624957) is 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene.
What is the SMILES notation for 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene?
The canonical SMILES for 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene is CCCCP(=O)(Oc1ccc(-c2ccccc2)cc1F)Oc1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene?
The InChIKey is BMTPSOVLIWAHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2O3P/c1-2-3-18-34(31,32-27-16-14-23(19-25(27)29)21-10-6-4-7-11-21)33-28-17-15-24(20-26(28)30)22-12-8-5-9-13-22/h4-17,19-20H,2-3,18H2,1H3.
What are the key properties of 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene?
1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene has a molecular weight of 478.48 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl-(2-fluoro-4-phenylphenoxy)phosphoryl]oxy-2-fluoro-4-phenylbenzene is sourced from PubChem (CID 87624957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).