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

C33H40FNO2 — CID 169239630

IUPAC6-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCC1(C)CCC(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)CC1
InChIInChI=1S/C33H40FNO2/c1-33(2)15-13-25(14-16-33)29-6-3-5-27-20-28(32(36)37)11-12-30(27)31(29)26-9-7-23(8-10-26)19-24-21-35(22-24)18-4-17-34/h7-12,19-20,25H,3-6,13-18,21-22H2,1-2H3,(H,36,37)
InChIKeyWIRYKBDIQWJAEF-UHFFFAOYSA-N
MW501.69 g/mol
LogP7.80
Rot. Bonds7

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

6-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239630) has the molecular formula C33H40FNO2 and a molecular weight of 501.69 g/mol. Its IUPAC name is 6-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID169239630
Molecular FormulaC33H40FNO2
Molecular Weight501.69 g/mol
Exact Mass501.30
IUPAC Name6-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCC1(C)CCC(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)CC1
InChIInChI=1S/C33H40FNO2/c1-33(2)15-13-25(14-16-33)29-6-3-5-27-20-28(32(36)37)11-12-30(27)31(29)26-9-7-23(8-10-26)19-24-21-35(22-24)18-4-17-34/h7-12,19-20,25H,3-6,13-18,21-22H2,1-2H3,(H,36,37)
InChIKeyWIRYKBDIQWJAEF-UHFFFAOYSA-N
XLogP7.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylcyclohexyl)-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-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239630) is 6-(4,4-dimethylcyclohexyl)-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-(4,4-dimethylcyclohexyl)-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-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is CC1(C)CCC(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)CC1.
What is the InChIKey of 6-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is WIRYKBDIQWJAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FNO2/c1-33(2)15-13-25(14-16-33)29-6-3-5-27-20-28(32(36)37)11-12-30(27)31(29)26-9-7-23(8-10-26)19-24-21-35(22-24)18-4-17-34/h7-12,19-20,25H,3-6,13-18,21-22H2,1-2H3,(H,36,37).
What are the key properties of 6-(4,4-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-(4,4-dimethylcyclohexyl)-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 501.69 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylcyclohexyl)-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 169239630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).