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

C32H29F4NO2 — CID 163263027

IUPAC5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ccccc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIInChI=1S/C32H29F4NO2/c33-15-4-16-37-19-22(20-37)17-21-9-11-23(12-10-21)30-26-14-13-25(31(38)39)18-24(26)5-3-7-28(30)27-6-1-2-8-29(27)32(34,35)36/h1-2,6,8-14,17-18H,3-5,7,15-16,19-20H2,(H,38,39)
InChIKeyWZHHUTAXQHCOJL-UHFFFAOYSA-N
MW535.58 g/mol
LogP7.76
Rot. Bonds7

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163263027) has the molecular formula C32H29F4NO2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163263027
Molecular FormulaC32H29F4NO2
Molecular Weight535.58 g/mol
Exact Mass535.21
IUPAC Name5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ccccc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIInChI=1S/C32H29F4NO2/c33-15-4-16-37-19-22(20-37)17-21-9-11-23(12-10-21)30-26-14-13-25(31(38)39)18-24(26)5-3-7-28(30)27-6-1-2-8-29(27)32(34,35)36/h1-2,6,8-14,17-18H,3-5,7,15-16,19-20H2,(H,38,39)
InChIKeyWZHHUTAXQHCOJL-UHFFFAOYSA-N
XLogP7.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)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-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163263027) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccccc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is WZHHUTAXQHCOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4NO2/c33-15-4-16-37-19-22(20-37)17-21-9-11-23(12-10-21)30-26-14-13-25(31(38)39)18-24(26)5-3-7-28(30)27-6-1-2-8-29(27)32(34,35)36/h1-2,6,8-14,17-18H,3-5,7,15-16,19-20H2,(H,38,39).
What are the key properties of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163263027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).