3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine

C39H42FNO — CID 156716247

IUPAC3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESCc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(-c4ccccc4C)cc3CCC2)c(C)c1
InChIInChI=1S/C39H42FNO/c1-27-12-18-36(29(3)24-27)38-11-6-9-31-25-32(35-10-5-4-8-28(35)2)15-19-37(31)39(38)30-13-16-33(17-14-30)42-34-20-23-41(26-34)22-7-21-40/h4-5,8,10,12-19,24-25,34H,6-7,9,11,20-23,26H2,1-3H3
InChIKeySJJFETJHTGATII-UHFFFAOYSA-N
MW559.77 g/mol
LogP9.39
Rot. Bonds8

About 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine

3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine (PubChem CID 156716247) has the molecular formula C39H42FNO and a molecular weight of 559.77 g/mol. Its IUPAC name is 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine.

Molecular Properties

Compound Name3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine
PubChem CID156716247
Molecular FormulaC39H42FNO
Molecular Weight559.77 g/mol
Exact Mass559.33
IUPAC Name3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESCc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(-c4ccccc4C)cc3CCC2)c(C)c1
InChIInChI=1S/C39H42FNO/c1-27-12-18-36(29(3)24-27)38-11-6-9-31-25-32(35-10-5-4-8-28(35)2)15-19-37(31)39(38)30-13-16-33(17-14-30)42-34-20-23-41(26-34)22-7-21-40/h4-5,8,10,12-19,24-25,34H,6-7,9,11,20-23,26H2,1-3H3
InChIKeySJJFETJHTGATII-UHFFFAOYSA-N
XLogP9.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 59.39
H-Bond Donors ≤ 50
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 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine?
The IUPAC name of 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine (CID 156716247) is 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine.
What is the SMILES notation for 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine?
The canonical SMILES for 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine is Cc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(-c4ccccc4C)cc3CCC2)c(C)c1.
What is the InChIKey of 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine?
The InChIKey is SJJFETJHTGATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FNO/c1-27-12-18-36(29(3)24-27)38-11-6-9-31-25-32(35-10-5-4-8-28(35)2)15-19-37(31)39(38)30-13-16-33(17-14-30)42-34-20-23-41(26-34)22-7-21-40/h4-5,8,10,12-19,24-25,34H,6-7,9,11,20-23,26H2,1-3H3.
What are the key properties of 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine?
3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine has a molecular weight of 559.77 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(2,4-dimethylphenyl)-2-(2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine is sourced from PubChem (CID 156716247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).