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

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

6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262503) has the molecular formula C33H34F3NO2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name	6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID	163262503
Molecular Formula	C33H34F3NO2
Molecular Weight	533.63 g/mol
Exact Mass	533.25
IUPAC Name	6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILES	Cc1ccc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C(F)F)c1
InChI	InChI=1S/C33H34F3NO2/c1-21-6-12-28(30(16-21)32(35)36)29-5-2-4-25-18-26(33(38)39)11-13-27(25)31(29)24-9-7-22(8-10-24)17-23-19-37(20-23)15-3-14-34/h6-13,16,18,23,32H,2-5,14-15,17,19-20H2,1H3,(H,38,39)
InChIKey	MWOICVMWNMKTNA-UHFFFAOYSA-N
XLogP	7.76
TPSA	40.54 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262503) is 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1ccc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C(F)F)c1.

What is the InChIKey of 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is MWOICVMWNMKTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO2/c1-21-6-12-28(30(16-21)32(35)36)29-5-2-4-25-18-26(33(38)39)11-13-27(25)31(29)24-9-7-22(8-10-24)17-23-19-37(20-23)15-3-14-34/h6-13,16,18,23,32H,2-5,14-15,17,19-20H2,1H3,(H,38,39).

What are the key properties of 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 533.63 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).