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

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

6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262980) has the molecular formula C32H28ClF4NO2 and a molecular weight of 570.03 g/mol. Its IUPAC name is 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name	6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID	163262980
Molecular Formula	C32H28ClF4NO2
Molecular Weight	570.03 g/mol
Exact Mass	569.17
IUPAC Name	6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILES	O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)c(C(F)(F)F)c1)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChI	InChI=1S/C32H28ClF4NO2/c33-29-12-10-24(17-28(29)32(35,36)37)26-4-1-3-23-16-25(31(39)40)9-11-27(23)30(26)22-7-5-20(6-8-22)15-21-18-38(19-21)14-2-13-34/h5-12,15-17H,1-4,13-14,18-19H2,(H,39,40)
InChIKey	HARXDVPUDWTQEU-UHFFFAOYSA-N
XLogP	8.41
TPSA	40.54 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.03
LogP ≤ 5	8.41
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-[4-chloro-3-(trifluoromethyl)phenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262980) is 6-[4-chloro-3-(trifluoromethyl)phenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)c(C(F)(F)F)c1)=C2c1ccc(C=C2CN(CCCF)C2)cc1.

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

The InChIKey is HARXDVPUDWTQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF4NO2/c33-29-12-10-24(17-28(29)32(35,36)37)26-4-1-3-23-16-25(31(39)40)9-11-27(23)30(26)22-7-5-20(6-8-22)15-21-18-38(19-21)14-2-13-34/h5-12,15-17H,1-4,13-14,18-19H2,(H,39,40).

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

6-[4-chloro-3-(trifluoromethyl)phenyl]-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 570.03 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-chloro-3-(trifluoromethyl)phenyl]-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 163262980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).