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

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239623) has the molecular formula C33H31F4NO3 and a molecular weight of 565.61 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name	5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID	169239623
Molecular Formula	C33H31F4NO3
Molecular Weight	565.61 g/mol
Exact Mass	565.22
IUPAC Name	5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILES	Cc1c(OC(F)(F)F)cccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChI	InChI=1S/C33H31F4NO3/c1-21-27(6-3-8-30(21)41-33(35,36)37)29-7-2-5-25-18-26(32(39)40)13-14-28(25)31(29)24-11-9-22(10-12-24)17-23-19-38(20-23)16-4-15-34/h3,6,8-14,17-18H,2,4-5,7,15-16,19-20H2,1H3,(H,39,40)
InChIKey	HYINQAOJVPEFIE-UHFFFAOYSA-N
XLogP	7.95
TPSA	49.77 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239623) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1c(OC(F)(F)F)cccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1.

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

The InChIKey is HYINQAOJVPEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4NO3/c1-21-27(6-3-8-30(21)41-33(35,36)37)29-7-2-5-25-18-26(32(39)40)13-14-28(25)31(29)24-11-9-22(10-12-24)17-23-19-38(20-23)16-4-15-34/h3,6,8-14,17-18H,2,4-5,7,15-16,19-20H2,1H3,(H,39,40).

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 565.61 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).