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

C19H18Cl2F2O3 — CID 162522765

IUPAC3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid
SMILESCC(C)c1c(O)ccc(Cc2c(Cl)cc(CCC(=O)O)c(F)c2Cl)c1F
InChIInChI=1S/C19H18Cl2F2O3/c1-9(2)16-14(24)5-3-10(18(16)22)7-12-13(20)8-11(4-6-15(25)26)19(23)17(12)21/h3,5,8-9,24H,4,6-7H2,1-2H3,(H,25,26)
InChIKeyLFQGGRWJVWFGNO-UHFFFAOYSA-N
MW403.25 g/mol
LogP5.71
Rot. Bonds6

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

3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid (PubChem CID 162522765) has the molecular formula C19H18Cl2F2O3 and a molecular weight of 403.25 g/mol. Its IUPAC name is 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid
PubChem CID162522765
Molecular FormulaC19H18Cl2F2O3
Molecular Weight403.25 g/mol
Exact Mass402.06
IUPAC Name3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid
SMILESCC(C)c1c(O)ccc(Cc2c(Cl)cc(CCC(=O)O)c(F)c2Cl)c1F
InChIInChI=1S/C19H18Cl2F2O3/c1-9(2)16-14(24)5-3-10(18(16)22)7-12-13(20)8-11(4-6-15(25)26)19(23)17(12)21/h3,5,8-9,24H,4,6-7H2,1-2H3,(H,25,26)
InChIKeyLFQGGRWJVWFGNO-UHFFFAOYSA-N
XLogP5.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.25
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid
CID 162522625
2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylanilino]-N-methylacetamide
CID 162522729
(E)-3-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-N-methoxy-N,2-dimethylprop-2-enamide
CID 162522904
4-[(2-chloro-6-methyl-4-phenylmethoxyphenyl)methyl]-3-fluoro-2-propan-2-ylphenol
CID 170081193
3-(2,3-dichloro-4-hydroxyphenyl)propanoic acid
CID 123409299
2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
CID 162522452
3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84775687
3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84797137
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
3-(2,5-dichloro-4-fluorophenyl)propanoic acid
CID 84699843

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid (CID 162522765) is 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid is CC(C)c1c(O)ccc(Cc2c(Cl)cc(CCC(=O)O)c(F)c2Cl)c1F.
What is the InChIKey of 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid?
The InChIKey is LFQGGRWJVWFGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2O3/c1-9(2)16-14(24)5-3-10(18(16)22)7-12-13(20)8-11(4-6-15(25)26)19(23)17(12)21/h3,5,8-9,24H,4,6-7H2,1-2H3,(H,25,26).
What are the key properties of 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid?
3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid has a molecular weight of 403.25 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 162522765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).