5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate

C52H52Cl5F5O17 — CID 160655749

IUPAC5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate
SMILESCC(C)Oc1cc(F)c(Cl)cc1C(=O)CCC(C)(O)CC(=O)O.CC(C)Oc1cc(F)c(Cl)cc1C(=O)O.COC(=O)c1cc(Cl)c(F)cc1O.COC(=O)c1cc(Cl)c(F)cc1OC(C)C.O=C(O)c1cc(Cl)c(F)cc1O
InChIInChI=1S/C16H20ClFO5.C11H12ClFO3.C10H10ClFO3.C8H6ClFO3.C7H4ClFO3/c1-9(2)23-14-7-12(18)11(17)6-10(14)13(19)4-5-16(3,22)8-15(20)21;1-6(2)16-10-5-9(13)8(12)4-7(10)11(14)15-3;1-5(2)15-9-4-8(12)7(11)3-6(9)10(13)14;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-4-1-3(7(11)12)6(10)2-5(4)9/h6-7,9,22H,4-5,8H2,1-3H3,(H,20,21);4-6H,1-3H3;3-5H,1-2H3,(H,13,14);2-3,11H,1H3;1-2,10H,(H,11,12)
InChIKeyRLAHFOZRCDEWNS-UHFFFAOYSA-N
MW1221.23 g/mol
LogP13.33
Rot. Bonds16

About 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate

5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate (PubChem CID 160655749) has the molecular formula C52H52Cl5F5O17 and a molecular weight of 1221.23 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate
PubChem CID160655749
Molecular FormulaC52H52Cl5F5O17
Molecular Weight1221.23 g/mol
Exact Mass1218.16
IUPAC Name5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate
SMILESCC(C)Oc1cc(F)c(Cl)cc1C(=O)CCC(C)(O)CC(=O)O.CC(C)Oc1cc(F)c(Cl)cc1C(=O)O.COC(=O)c1cc(Cl)c(F)cc1O.COC(=O)c1cc(Cl)c(F)cc1OC(C)C.O=C(O)c1cc(Cl)c(F)cc1O
InChIInChI=1S/C16H20ClFO5.C11H12ClFO3.C10H10ClFO3.C8H6ClFO3.C7H4ClFO3/c1-9(2)23-14-7-12(18)11(17)6-10(14)13(19)4-5-16(3,22)8-15(20)21;1-6(2)16-10-5-9(13)8(12)4-7(10)11(14)15-3;1-5(2)15-9-4-8(12)7(11)3-6(9)10(13)14;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-4-1-3(7(11)12)6(10)2-5(4)9/h6-7,9,22H,4-5,8H2,1-3H3,(H,20,21);4-6H,1-3H3;3-5H,1-2H3,(H,13,14);2-3,11H,1H3;1-2,10H,(H,11,12)
InChIKeyRLAHFOZRCDEWNS-UHFFFAOYSA-N
XLogP13.33
TPSA269.95 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001221.23
LogP ≤ 513.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate 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

5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
CID 54184190
methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate
CID 138987747
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
CID 55071407
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
propan-2-yl 5-chloro-4-methyl-2-propan-2-yloxybenzoate
CID 82553210
6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid
CID 158207576
1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate
CID 169321766
1-(4-chloro-5-fluoro-2-propan-2-yloxyphenyl)propan-2-one
CID 83899914

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate?
The IUPAC name of 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate (CID 160655749) is 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate.
What is the SMILES notation for 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate?
The canonical SMILES for 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate is CC(C)Oc1cc(F)c(Cl)cc1C(=O)CCC(C)(O)CC(=O)O.CC(C)Oc1cc(F)c(Cl)cc1C(=O)O.COC(=O)c1cc(Cl)c(F)cc1O.COC(=O)c1cc(Cl)c(F)cc1OC(C)C.O=C(O)c1cc(Cl)c(F)cc1O.
What is the InChIKey of 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate?
The InChIKey is RLAHFOZRCDEWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO5.C11H12ClFO3.C10H10ClFO3.C8H6ClFO3.C7H4ClFO3/c1-9(2)23-14-7-12(18)11(17)6-10(14)13(19)4-5-16(3,22)8-15(20)21;1-6(2)16-10-5-9(13)8(12)4-7(10)11(14)15-3;1-5(2)15-9-4-8(12)7(11)3-6(9)10(13)14;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-4-1-3(7(11)12)6(10)2-5(4)9/h6-7,9,22H,4-5,8H2,1-3H3,(H,20,21);4-6H,1-3H3;3-5H,1-2H3,(H,13,14);2-3,11H,1H3;1-2,10H,(H,11,12).
What are the key properties of 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate?
5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate has a molecular weight of 1221.23 g/mol, XLogP of 13.33, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-hydroxybenzoic acid;5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid;6-(5-chloro-4-fluoro-2-propan-2-yloxyphenyl)-3-hydroxy-3-methyl-6-oxohexanoic acid;methyl 5-chloro-4-fluoro-2-hydroxybenzoate;methyl 5-chloro-4-fluoro-2-propan-2-yloxybenzoate is sourced from PubChem (CID 160655749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).