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

C34H33F4NO2 — CID 169239485

IUPAC6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1ccc(C(F)(F)F)c(C)c1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C34H33F4NO2/c1-21-7-14-30(34(36,37)38)22(2)31(21)29-6-3-5-26-18-27(33(40)41)12-13-28(26)32(29)25-10-8-23(9-11-25)17-24-19-39(20-24)16-4-15-35/h7-14,17-18H,3-6,15-16,19-20H2,1-2H3,(H,40,41)
InChIKeyAPMPIFOQFCAONF-UHFFFAOYSA-N
MW563.64 g/mol
LogP8.37
Rot. Bonds7

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

6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239485) has the molecular formula C34H33F4NO2 and a molecular weight of 563.64 g/mol. Its IUPAC name is 6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID169239485
Molecular FormulaC34H33F4NO2
Molecular Weight563.64 g/mol
Exact Mass563.24
IUPAC Name6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1ccc(C(F)(F)F)c(C)c1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C34H33F4NO2/c1-21-7-14-30(34(36,37)38)22(2)31(21)29-6-3-5-26-18-27(33(40)41)12-13-28(26)32(29)25-10-8-23(9-11-25)17-24-19-39(20-24)16-4-15-35/h7-14,17-18H,3-6,15-16,19-20H2,1-2H3,(H,40,41)
InChIKeyAPMPIFOQFCAONF-UHFFFAOYSA-N
XLogP8.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 58.37
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-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239485) is 6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1ccc(C(F)(F)F)c(C)c1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1.
What is the InChIKey of 6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is APMPIFOQFCAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4NO2/c1-21-7-14-30(34(36,37)38)22(2)31(21)29-6-3-5-26-18-27(33(40)41)12-13-28(26)32(29)25-10-8-23(9-11-25)17-24-19-39(20-24)16-4-15-35/h7-14,17-18H,3-6,15-16,19-20H2,1-2H3,(H,40,41).
What are the key properties of 6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 563.64 g/mol, XLogP of 8.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dimethyl-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).