4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid

C34H30FNO4 — CID 156877568

IUPAC4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(-c3ccc(C(=O)O)cc3)c3cc(OCc4ccccc4)ccc32)ccc1F
InChIInChI=1S/C34H30FNO4/c1-22-19-27(11-13-30(22)35)36-31-14-12-28(40-21-23-5-3-2-4-6-23)20-29(31)32(33(36)25-15-17-39-18-16-25)24-7-9-26(10-8-24)34(37)38/h2-14,19-20,25H,15-18,21H2,1H3,(H,37,38)
InChIKeyIFAUNMCBESDONY-UHFFFAOYSA-N
MW535.62 g/mol
LogP7.92
Rot. Bonds7

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

4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid (PubChem CID 156877568) has the molecular formula C34H30FNO4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid
PubChem CID156877568
Molecular FormulaC34H30FNO4
Molecular Weight535.62 g/mol
Exact Mass535.22
IUPAC Name4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(-c3ccc(C(=O)O)cc3)c3cc(OCc4ccccc4)ccc32)ccc1F
InChIInChI=1S/C34H30FNO4/c1-22-19-27(11-13-30(22)35)36-31-14-12-28(40-21-23-5-3-2-4-6-23)20-29(31)32(33(36)25-15-17-39-18-16-25)24-7-9-26(10-8-24)34(37)38/h2-14,19-20,25H,15-18,21H2,1H3,(H,37,38)
InChIKeyIFAUNMCBESDONY-UHFFFAOYSA-N
XLogP7.92
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid (CID 156877568) is 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid is Cc1cc(-n2c(C3CCOCC3)c(-c3ccc(C(=O)O)cc3)c3cc(OCc4ccccc4)ccc32)ccc1F.
What is the InChIKey of 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid?
The InChIKey is IFAUNMCBESDONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FNO4/c1-22-19-27(11-13-30(22)35)36-31-14-12-28(40-21-23-5-3-2-4-6-23)20-29(31)32(33(36)25-15-17-39-18-16-25)24-7-9-26(10-8-24)34(37)38/h2-14,19-20,25H,15-18,21H2,1H3,(H,37,38).
What are the key properties of 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid?
4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid has a molecular weight of 535.62 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156877568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).