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

C33H32F3NO2 — CID 169239511

IUPAC6-[2-(difluoromethyl)-3-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cccc(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c1C(F)F
InChIInChI=1S/C33H32F3NO2/c1-21-5-2-7-28(30(21)32(35)36)29-8-3-6-25-18-26(33(38)39)13-14-27(25)31(29)24-11-9-22(10-12-24)17-23-19-37(20-23)16-4-15-34/h2,5,7,9-14,17-18,32H,3-4,6,8,15-16,19-20H2,1H3,(H,38,39)
InChIKeyDJHGKCCPGYCHDD-UHFFFAOYSA-N
MW531.62 g/mol
LogP7.98
Rot. Bonds8

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

6-[2-(difluoromethyl)-3-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239511) has the molecular formula C33H32F3NO2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-3-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-(difluoromethyl)-3-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID169239511
Molecular FormulaC33H32F3NO2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name6-[2-(difluoromethyl)-3-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cccc(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c1C(F)F
InChIInChI=1S/C33H32F3NO2/c1-21-5-2-7-28(30(21)32(35)36)29-8-3-6-25-18-26(33(38)39)13-14-27(25)31(29)24-11-9-22(10-12-24)17-23-19-37(20-23)16-4-15-34/h2,5,7,9-14,17-18,32H,3-4,6,8,15-16,19-20H2,1H3,(H,38,39)
InChIKeyDJHGKCCPGYCHDD-UHFFFAOYSA-N
XLogP7.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-(difluoromethyl)-3-methylphenyl]-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-[2-(difluoromethyl)-3-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-(difluoromethyl)-3-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239511) is 6-[2-(difluoromethyl)-3-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-(difluoromethyl)-3-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-(difluoromethyl)-3-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cccc(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c1C(F)F.
What is the InChIKey of 6-[2-(difluoromethyl)-3-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is DJHGKCCPGYCHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO2/c1-21-5-2-7-28(30(21)32(35)36)29-8-3-6-25-18-26(33(38)39)13-14-27(25)31(29)24-11-9-22(10-12-24)17-23-19-37(20-23)16-4-15-34/h2,5,7,9-14,17-18,32H,3-4,6,8,15-16,19-20H2,1H3,(H,38,39).
What are the key properties of 6-[2-(difluoromethyl)-3-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-[2-(difluoromethyl)-3-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 531.62 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)-3-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 169239511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).