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

C33H31F4NO2 — CID 163263152

IUPAC5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C33H31F4NO2/c1-21-16-27(33(35,36)37)11-13-28(21)30-5-2-4-25-18-26(32(39)40)10-12-29(25)31(30)24-8-6-22(7-9-24)17-23-19-38(20-23)15-3-14-34/h6-13,16-18H,2-5,14-15,19-20H2,1H3,(H,39,40)
InChIKeyKHDUMPIJPFEJQI-UHFFFAOYSA-N
MW549.61 g/mol
LogP8.07
Rot. Bonds7

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163263152) has the molecular formula C33H31F4NO2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-4-(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-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163263152
Molecular FormulaC33H31F4NO2
Molecular Weight549.61 g/mol
Exact Mass549.23
IUPAC Name5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C33H31F4NO2/c1-21-16-27(33(35,36)37)11-13-28(21)30-5-2-4-25-18-26(32(39)40)10-12-29(25)31(30)24-8-6-22(7-9-24)17-23-19-38(20-23)15-3-14-34/h6-13,16-18H,2-5,14-15,19-20H2,1H3,(H,39,40)
InChIKeyKHDUMPIJPFEJQI-UHFFFAOYSA-N
XLogP8.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 58.07
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-methyl-4-(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-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163263152) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-4-(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-methyl-4-(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-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cc(C(F)(F)F)ccc1C1=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-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is KHDUMPIJPFEJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4NO2/c1-21-16-27(33(35,36)37)11-13-28(21)30-5-2-4-25-18-26(32(39)40)10-12-29(25)31(30)24-8-6-22(7-9-24)17-23-19-38(20-23)15-3-14-34/h6-13,16-18H,2-5,14-15,19-20H2,1H3,(H,39,40).
What are the key properties of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 549.61 g/mol, XLogP of 8.07, 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-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163263152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).