6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde

C28H25ClF3NO3 — CID 170188869

IUPAC6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde
SMILESNCCCCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)cc3c(c2F)CC(F)C3O)O1
InChIInChI=1S/C28H25ClF3NO3/c29-25-20(30)12-22-19(13-28(36-22,8-4-5-9-33)16-6-2-1-3-7-16)24(25)23-15(14-34)10-18-17(26(23)32)11-21(31)27(18)35/h1-3,6-7,10,12,14,21,27,35H,4-5,8-9,11,13,33H2
InChIKeyYHTJGMAOYQNIGR-UHFFFAOYSA-N
MW515.96 g/mol
LogP5.98
Rot. Bonds7

About 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde

6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde (PubChem CID 170188869) has the molecular formula C28H25ClF3NO3 and a molecular weight of 515.96 g/mol. Its IUPAC name is 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde.

Molecular Properties

Compound Name6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde
PubChem CID170188869
Molecular FormulaC28H25ClF3NO3
Molecular Weight515.96 g/mol
Exact Mass515.15
IUPAC Name6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde
SMILESNCCCCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)cc3c(c2F)CC(F)C3O)O1
InChIInChI=1S/C28H25ClF3NO3/c29-25-20(30)12-22-19(13-28(36-22,8-4-5-9-33)16-6-2-1-3-7-16)24(25)23-15(14-34)10-18-17(26(23)32)11-21(31)27(18)35/h1-3,6-7,10,12,14,21,27,35H,4-5,8-9,11,13,33H2
InChIKeyYHTJGMAOYQNIGR-UHFFFAOYSA-N
XLogP5.98
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.96
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde?
The IUPAC name of 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde (CID 170188869) is 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde.
What is the SMILES notation for 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde?
The canonical SMILES for 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde is NCCCCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)cc3c(c2F)CC(F)C3O)O1.
What is the InChIKey of 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde?
The InChIKey is YHTJGMAOYQNIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3NO3/c29-25-20(30)12-22-19(13-28(36-22,8-4-5-9-33)16-6-2-1-3-7-16)24(25)23-15(14-34)10-18-17(26(23)32)11-21(31)27(18)35/h1-3,6-7,10,12,14,21,27,35H,4-5,8-9,11,13,33H2.
What are the key properties of 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde?
6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde has a molecular weight of 515.96 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde is sourced from PubChem (CID 170188869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).