[2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid

C18H18Cl2FO4P — CID 91463848

IUPAC[2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
SMILESCCCc1cc(F)ccc1Cc1c(Cl)cc(C(=O)CP(=O)(O)O)cc1Cl
InChIInChI=1S/C18H18Cl2FO4P/c1-2-3-11-6-14(21)5-4-12(11)7-15-16(19)8-13(9-17(15)20)18(22)10-26(23,24)25/h4-6,8-9H,2-3,7,10H2,1H3,(H2,23,24,25)
InChIKeyMLRGLUPOTOSVTL-UHFFFAOYSA-N
MW419.22 g/mol
LogP5.04
Rot. Bonds7

About [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid

[2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid (PubChem CID 91463848) has the molecular formula C18H18Cl2FO4P and a molecular weight of 419.22 g/mol. Its IUPAC name is [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
PubChem CID91463848
Molecular FormulaC18H18Cl2FO4P
Molecular Weight419.22 g/mol
Exact Mass418.03
IUPAC Name[2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
SMILESCCCc1cc(F)ccc1Cc1c(Cl)cc(C(=O)CP(=O)(O)O)cc1Cl
InChIInChI=1S/C18H18Cl2FO4P/c1-2-3-11-6-14(21)5-4-12(11)7-15-16(19)8-13(9-17(15)20)18(22)10-26(23,24)25/h4-6,8-9H,2-3,7,10H2,1H3,(H2,23,24,25)
InChIKeyMLRGLUPOTOSVTL-UHFFFAOYSA-N
XLogP5.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.22
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
CID 15942273
(4-ethyl-3-propylphenyl)-(4-fluorophenyl)methanone
CID 143060614
ethane;5-fluoro-2-propylphenol
CID 143012210
(2-chloro-4-fluorophenyl)-(3-propylphenyl)methanone
CID 116543192
1-(4-bromophenyl)-2-(2-chloro-5-fluorophenyl)ethanone
CID 102617586
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
4-fluoro-2-propylaniline
CID 23348947
4-fluoro-1-iodo-2-propylbenzene
CID 126738396
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
2-(2-chloro-5-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 102617587
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid (CID 91463848) is [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid is CCCc1cc(F)ccc1Cc1c(Cl)cc(C(=O)CP(=O)(O)O)cc1Cl.
What is the InChIKey of [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid?
The InChIKey is MLRGLUPOTOSVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FO4P/c1-2-3-11-6-14(21)5-4-12(11)7-15-16(19)8-13(9-17(15)20)18(22)10-26(23,24)25/h4-6,8-9H,2-3,7,10H2,1H3,(H2,23,24,25).
What are the key properties of [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid?
[2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid has a molecular weight of 419.22 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-dichloro-4-[(4-fluoro-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 91463848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).