2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid

C27H29ClFNO3S — CID 11842599

IUPAC2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid
SMILESCc1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1cc(Cl)c(C(=O)O)cc1F
InChIInChI=1S/C27H29ClFNO3S/c1-17-11-19(7-9-20(17)21-12-23(28)22(27(31)32)13-24(21)29)15-33-25(26-14-30-16-34-26)10-8-18-5-3-2-4-6-18/h7,9,11-14,16,18,25H,2-6,8,10,15H2,1H3,(H,31,32)
InChIKeyAFIDBAJDRAZZCC-UHFFFAOYSA-N
MW502.05 g/mol
LogP8.23
Rot. Bonds9

About 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid

2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid (PubChem CID 11842599) has the molecular formula C27H29ClFNO3S and a molecular weight of 502.05 g/mol. Its IUPAC name is 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid
PubChem CID11842599
Molecular FormulaC27H29ClFNO3S
Molecular Weight502.05 g/mol
Exact Mass501.15
IUPAC Name2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid
SMILESCc1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1cc(Cl)c(C(=O)O)cc1F
InChIInChI=1S/C27H29ClFNO3S/c1-17-11-19(7-9-20(17)21-12-23(28)22(27(31)32)13-24(21)29)15-33-25(26-14-30-16-34-26)10-8-18-5-3-2-4-6-18/h7,9,11-14,16,18,25H,2-6,8,10,15H2,1H3,(H,31,32)
InChIKeyAFIDBAJDRAZZCC-UHFFFAOYSA-N
XLogP8.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid?
The IUPAC name of 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid (CID 11842599) is 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid is Cc1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1cc(Cl)c(C(=O)O)cc1F.
What is the InChIKey of 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid?
The InChIKey is AFIDBAJDRAZZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO3S/c1-17-11-19(7-9-20(17)21-12-23(28)22(27(31)32)13-24(21)29)15-33-25(26-14-30-16-34-26)10-8-18-5-3-2-4-6-18/h7,9,11-14,16,18,25H,2-6,8,10,15H2,1H3,(H,31,32).
What are the key properties of 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid?
2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid has a molecular weight of 502.05 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 11842599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).