3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid

C28H22FNO4 — CID 10671452

IUPAC3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)CCN3Cc2ccc(Oc3ccccc3)cc2)c(F)c1
InChIInChI=1S/C28H22FNO4/c29-25-17-21(28(31)32)8-13-27(25)34-24-11-12-26-20(16-24)14-15-30(26)18-19-6-9-23(10-7-19)33-22-4-2-1-3-5-22/h1-13,16-17H,14-15,18H2,(H,31,32)
InChIKeyRXRPTBCKPCBVGE-UHFFFAOYSA-N
MW455.49 g/mol
LogP6.67
Rot. Bonds7

About 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid

3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid (PubChem CID 10671452) has the molecular formula C28H22FNO4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid
PubChem CID10671452
Molecular FormulaC28H22FNO4
Molecular Weight455.49 g/mol
Exact Mass455.15
IUPAC Name3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)CCN3Cc2ccc(Oc3ccccc3)cc2)c(F)c1
InChIInChI=1S/C28H22FNO4/c29-25-17-21(28(31)32)8-13-27(25)34-24-11-12-26-20(16-24)14-15-30(26)18-19-6-9-23(10-7-19)33-22-4-2-1-3-5-22/h1-13,16-17H,14-15,18H2,(H,31,32)
InChIKeyRXRPTBCKPCBVGE-UHFFFAOYSA-N
XLogP6.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[4-(2-hydroxyethyl)phenoxy]benzoic acid
CID 104629499
2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
CID 156703137
1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
3-fluoro-4-(4-hydroxyphenoxy)benzoic acid
CID 165360541
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid
CID 63074922
1-hydroxy-3-methyl-1-[1-[(3-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]urea
CID 151395659
1-[1-[(3,4-difluorophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662248
1-benzyl-5-chloro-2,3-dihydroindole
CID 12733465
(1-benzyl-2,3-dihydroindol-5-yl) N-propylcarbamate
CID 46865060
(1-benzyl-2,3-dihydroindol-5-yl) N-[(4-methoxyphenyl)methyl]carbamate
CID 86659867
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid (CID 10671452) is 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc3c(c2)CCN3Cc2ccc(Oc3ccccc3)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid?
The InChIKey is RXRPTBCKPCBVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO4/c29-25-17-21(28(31)32)8-13-27(25)34-24-11-12-26-20(16-24)14-15-30(26)18-19-6-9-23(10-7-19)33-22-4-2-1-3-5-22/h1-13,16-17H,14-15,18H2,(H,31,32).
What are the key properties of 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid?
3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid has a molecular weight of 455.49 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 10671452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).