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6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H32F3NO2 — CID 163262753

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1CF)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C32H32F3NO2/c33-14-3-15-36-19-22(20-36)16-21-8-10-23(11-9-21)31-26-13-12-25(32(37)38)17-24(26)4-1-6-28(31)27-5-2-7-30(35)29(27)18-34/h2,5,7-13,17,22H,1,3-4,6,14-16,18-20H2,(H,37,38)
InChIKeyQJHHTWBEGXSXEG-UHFFFAOYSA-N
MW519.61 g/mol
LogP7.12
Rot. Bonds9

About 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262753) has the molecular formula C32H32F3NO2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163262753
Molecular FormulaC32H32F3NO2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1CF)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C32H32F3NO2/c33-14-3-15-36-19-22(20-36)16-21-8-10-23(11-9-21)31-26-13-12-25(32(37)38)17-24(26)4-1-6-28(31)27-5-2-7-30(35)29(27)18-34/h2,5,7-13,17,22H,1,3-4,6,14-16,18-20H2,(H,37,38)
InChIKeyQJHHTWBEGXSXEG-UHFFFAOYSA-N
XLogP7.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262753) is 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1CF)=C2c1ccc(CC2CN(CCCF)C2)cc1.
What is the InChIKey of 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is QJHHTWBEGXSXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NO2/c33-14-3-15-36-19-22(20-36)16-21-8-10-23(11-9-21)31-26-13-12-25(32(37)38)17-24(26)4-1-6-28(31)27-5-2-7-30(35)29(27)18-34/h2,5,7-13,17,22H,1,3-4,6,14-16,18-20H2,(H,37,38).
What are the key properties of 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 519.61 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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