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

C18H18Cl2FO4P — CID 15942273

IUPAC[2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(C(=O)CP(=O)(O)O)cc2Cl)ccc1F
InChIInChI=1S/C18H18Cl2FO4P/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)18(22)9-26(23,24)25/h3-5,7-8,10H,6,9H2,1-2H3,(H2,23,24,25)
InChIKeyHLRVXFVSJNISRG-UHFFFAOYSA-N
MW419.22 g/mol
LogP5.21
Rot. Bonds6

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

[2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid (PubChem CID 15942273) 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-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
PubChem CID15942273
Molecular FormulaC18H18Cl2FO4P
Molecular Weight419.22 g/mol
Exact Mass418.03
IUPAC Name[2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(C(=O)CP(=O)(O)O)cc2Cl)ccc1F
InChIInChI=1S/C18H18Cl2FO4P/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)18(22)9-26(23,24)25/h3-5,7-8,10H,6,9H2,1-2H3,(H2,23,24,25)
InChIKeyHLRVXFVSJNISRG-UHFFFAOYSA-N
XLogP5.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.22
LogP ≤ 55.21
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-2-propylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid
CID 91463848
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenol
CID 162522320
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol
CID 87087405
3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one
CID 122418658
2-benzyl-4-[[4-[2-[dihydroxy(methylidene)-λ5-phosphanyl]ethyl]-2,6-dimethylphenyl]methyl]phenol;[4-[(3-bromo-4-hydroxy-5-propan-2-ylphenyl)methyl]-3,5-dichlorophenoxy]methyl-methylphosphinic acid;[2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]-methylphosphinic acid;4-[[4-[[dihydroxy(methylidene)-λ5-phosphanyl]methoxy]-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;[4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinic acid;2-[4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenyl]ethyl-methylphosphinic acid;[4-[(4-hydroxy-3-pentan-3-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinic acid
CID 159050846
[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid
CID 90722594
1-(4-fluoro-3-propan-2-ylphenyl)-N-methylmethanamine
CID 63887333
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid
CID 162522770
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid
CID 162522810
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid (CID 15942273) is [2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid is CC(C)c1cc(Cc2c(Cl)cc(C(=O)CP(=O)(O)O)cc2Cl)ccc1F.
What is the InChIKey of [2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid?
The InChIKey is HLRVXFVSJNISRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FO4P/c1-10(2)13-5-11(3-4-17(13)21)6-14-15(19)7-12(8-16(14)20)18(22)9-26(23,24)25/h3-5,7-8,10H,6,9H2,1-2H3,(H2,23,24,25).
What are the key properties of [2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid?
[2-[3,5-dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid has a molecular weight of 419.22 g/mol, XLogP of 5.21, 6 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-3-propan-2-ylphenyl)methyl]phenyl]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 15942273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).