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

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

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Related Compounds

CID 126962415
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CID 3459272
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CID 44338292
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CID 44338310
CID 44338310
CID 44338326
CID 44338326
CID 137643812
CID 137643812
CID 137650297
CID 137650297
CID 137661255
CID 137661255
CID 145985303
CID 145985303
CID 4359309
CID 4359309
CID 4885445
CID 4885445

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).