4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid

C29H26ClF3N2O3 — CID 91307309

IUPAC4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid
SMILESCCOC(c1ccc(C(=O)O)cc1F)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1
InChIInChI=1S/C29H26ClF3N2O3/c1-2-38-26(20-11-8-18(28(36)37)14-21(20)31)29(12-4-3-5-13-29)35-25-16-23(33)22(32)15-24(25)34-27(35)17-6-9-19(30)10-7-17/h6-11,14-16,26H,2-5,12-13H2,1H3,(H,36,37)
InChIKeyIFXDKCIAIPUXGK-UHFFFAOYSA-N
MW542.99 g/mol
LogP7.91
Rot. Bonds7

About 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid

4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid (PubChem CID 91307309) has the molecular formula C29H26ClF3N2O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid
PubChem CID91307309
Molecular FormulaC29H26ClF3N2O3
Molecular Weight542.99 g/mol
Exact Mass542.16
IUPAC Name4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid
SMILESCCOC(c1ccc(C(=O)O)cc1F)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1
InChIInChI=1S/C29H26ClF3N2O3/c1-2-38-26(20-11-8-18(28(36)37)14-21(20)31)29(12-4-3-5-13-29)35-25-16-23(33)22(32)15-24(25)34-27(35)17-6-9-19(30)10-7-17/h6-11,14-16,26H,2-5,12-13H2,1H3,(H,36,37)
InChIKeyIFXDKCIAIPUXGK-UHFFFAOYSA-N
XLogP7.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid (CID 91307309) is 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid is CCOC(c1ccc(C(=O)O)cc1F)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1.
What is the InChIKey of 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid?
The InChIKey is IFXDKCIAIPUXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N2O3/c1-2-38-26(20-11-8-18(28(36)37)14-21(20)31)29(12-4-3-5-13-29)35-25-16-23(33)22(32)15-24(25)34-27(35)17-6-9-19(30)10-7-17/h6-11,14-16,26H,2-5,12-13H2,1H3,(H,36,37).
What are the key properties of 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid?
4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid has a molecular weight of 542.99 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid is sourced from PubChem (CID 91307309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).