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

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

6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262360) has the molecular formula C32H29ClF5NO2 and a molecular weight of 590.03 g/mol. Its IUPAC name is 6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name	6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID	163262360
Molecular Formula	C32H29ClF5NO2
Molecular Weight	590.03 g/mol
Exact Mass	589.18
IUPAC Name	6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILES	O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1C(F)(F)F)=C2c1ccc(CC2CN(CCC(F)F)C2)cc1
InChI	InChI=1S/C32H29ClF5NO2/c33-24-9-11-26(28(16-24)32(36,37)38)27-3-1-2-22-15-23(31(40)41)8-10-25(22)30(27)21-6-4-19(5-7-21)14-20-17-39(18-20)13-12-29(34)35/h4-11,15-16,20,29H,1-3,12-14,17-18H2,(H,40,41)
InChIKey	UPYUWWKRBYAWQI-UHFFFAOYSA-N
XLogP	8.48
TPSA	40.54 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	8.48
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-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262360) is 6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1C(F)(F)F)=C2c1ccc(CC2CN(CCC(F)F)C2)cc1.

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

The InChIKey is UPYUWWKRBYAWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF5NO2/c33-24-9-11-26(28(16-24)32(36,37)38)27-3-1-2-22-15-23(31(40)41)8-10-25(22)30(27)21-6-4-19(5-7-21)14-20-17-39(18-20)13-12-29(34)35/h4-11,15-16,20,29H,1-3,12-14,17-18H2,(H,40,41).

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

6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 590.03 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).