4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid

C35H32FNO4 — CID 175398527

IUPAC4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
SMILESCc1ccc2c(c(Cc3ccc(C(=O)O)cc3)c(C3CCOCC3)n2-c2ccc(F)cc2)c1OCc1ccccc1
InChIInChI=1S/C35H32FNO4/c1-23-7-16-31-32(34(23)41-22-25-5-3-2-4-6-25)30(21-24-8-10-27(11-9-24)35(38)39)33(26-17-19-40-20-18-26)37(31)29-14-12-28(36)13-15-29/h2-16,26H,17-22H2,1H3,(H,38,39)
InChIKeyVPTNPUKNIJFZKJ-UHFFFAOYSA-N
MW549.64 g/mol
LogP7.84
Rot. Bonds8

About 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid

4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid (PubChem CID 175398527) has the molecular formula C35H32FNO4 and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
PubChem CID175398527
Molecular FormulaC35H32FNO4
Molecular Weight549.64 g/mol
Exact Mass549.23
IUPAC Name4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
SMILESCc1ccc2c(c(Cc3ccc(C(=O)O)cc3)c(C3CCOCC3)n2-c2ccc(F)cc2)c1OCc1ccccc1
InChIInChI=1S/C35H32FNO4/c1-23-7-16-31-32(34(23)41-22-25-5-3-2-4-6-25)30(21-24-8-10-27(11-9-24)35(38)39)33(26-17-19-40-20-18-26)37(31)29-14-12-28(36)13-15-29/h2-16,26H,17-22H2,1H3,(H,38,39)
InChIKeyVPTNPUKNIJFZKJ-UHFFFAOYSA-N
XLogP7.84
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid (CID 175398527) is 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid is Cc1ccc2c(c(Cc3ccc(C(=O)O)cc3)c(C3CCOCC3)n2-c2ccc(F)cc2)c1OCc1ccccc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The InChIKey is VPTNPUKNIJFZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO4/c1-23-7-16-31-32(34(23)41-22-25-5-3-2-4-6-25)30(21-24-8-10-27(11-9-24)35(38)39)33(26-17-19-40-20-18-26)37(31)29-14-12-28(36)13-15-29/h2-16,26H,17-22H2,1H3,(H,38,39).
What are the key properties of 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid has a molecular weight of 549.64 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 175398527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).