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

C32H31F2NO2 — CID 169239489

IUPAC6-(2-fluoro-6-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cccc(F)c1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C32H31F2NO2/c1-21-5-2-8-29(34)30(21)28-7-3-6-25-18-26(32(36)37)13-14-27(25)31(28)24-11-9-22(10-12-24)17-23-19-35(20-23)16-4-15-33/h2,5,8-14,17-18H,3-4,6-7,15-16,19-20H2,1H3,(H,36,37)
InChIKeyVYVLVXPVEYNASQ-UHFFFAOYSA-N
MW499.60 g/mol
LogP7.19
Rot. Bonds7

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

6-(2-fluoro-6-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239489) has the molecular formula C32H31F2NO2 and a molecular weight of 499.60 g/mol. Its IUPAC name is 6-(2-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID169239489
Molecular FormulaC32H31F2NO2
Molecular Weight499.60 g/mol
Exact Mass499.23
IUPAC Name6-(2-fluoro-6-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cccc(F)c1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C32H31F2NO2/c1-21-5-2-8-29(34)30(21)28-7-3-6-25-18-26(32(36)37)13-14-27(25)31(28)24-11-9-22(10-12-24)17-23-19-35(20-23)16-4-15-33/h2,5,8-14,17-18H,3-4,6-7,15-16,19-20H2,1H3,(H,36,37)
InChIKeyVYVLVXPVEYNASQ-UHFFFAOYSA-N
XLogP7.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 57.19
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-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239489) is 6-(2-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cccc(F)c1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1.
What is the InChIKey of 6-(2-fluoro-6-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is VYVLVXPVEYNASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2NO2/c1-21-5-2-8-29(34)30(21)28-7-3-6-25-18-26(32(36)37)13-14-27(25)31(28)24-11-9-22(10-12-24)17-23-19-35(20-23)16-4-15-33/h2,5,8-14,17-18H,3-4,6-7,15-16,19-20H2,1H3,(H,36,37).
What are the key properties of 6-(2-fluoro-6-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-(2-fluoro-6-methylphenyl)-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 499.60 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-6-methylphenyl)-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 169239489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).