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

C33H40FNO2 — CID 163263092

IUPAC6-(3,3-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCC1(C)CCCC(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)C1
InChIInChI=1S/C33H40FNO2/c1-33(2)15-4-7-28(20-33)29-8-3-6-26-19-27(32(36)37)13-14-30(26)31(29)25-11-9-23(10-12-25)18-24-21-35(22-24)17-5-16-34/h9-14,18-19,28H,3-8,15-17,20-22H2,1-2H3,(H,36,37)
InChIKeySGRRPWJHKMLVEP-UHFFFAOYSA-N
MW501.69 g/mol
LogP7.80
Rot. Bonds7

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

6-(3,3-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163263092) has the molecular formula C33H40FNO2 and a molecular weight of 501.69 g/mol. Its IUPAC name is 6-(3,3-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-(3,3-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163263092
Molecular FormulaC33H40FNO2
Molecular Weight501.69 g/mol
Exact Mass501.30
IUPAC Name6-(3,3-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCC1(C)CCCC(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)C1
InChIInChI=1S/C33H40FNO2/c1-33(2)15-4-7-28(20-33)29-8-3-6-26-19-27(32(36)37)13-14-30(26)31(29)25-11-9-23(10-12-25)18-24-21-35(22-24)17-5-16-34/h9-14,18-19,28H,3-8,15-17,20-22H2,1-2H3,(H,36,37)
InChIKeySGRRPWJHKMLVEP-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-(3,3-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-(3,3-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-(3,3-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163263092) is 6-(3,3-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-(3,3-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-(3,3-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is CC1(C)CCCC(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)C1.
What is the InChIKey of 6-(3,3-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is SGRRPWJHKMLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FNO2/c1-33(2)15-4-7-28(20-33)29-8-3-6-26-19-27(32(36)37)13-14-30(26)31(29)25-11-9-23(10-12-25)18-24-21-35(22-24)17-5-16-34/h9-14,18-19,28H,3-8,15-17,20-22H2,1-2H3,(H,36,37).
What are the key properties of 6-(3,3-dimethylcyclohexyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-(3,3-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-(3,3-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 163263092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).