6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane

About 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane

6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane (PubChem CID 158824531) has the molecular formula C36H46FNO2 and a molecular weight of 543.77 g/mol. Its IUPAC name is 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane.

Molecular Properties

Compound Name	6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane
PubChem CID	158824531
Molecular Formula	C36H46FNO2
Molecular Weight	543.77 g/mol
Exact Mass	543.35
IUPAC Name	6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane
SMILES	C.Cc1cc(C(C)(C)C)ccc1C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
InChI	InChI=1S/C35H42FNO2.CH4/c1-24-21-27(35(2,3)4)11-15-31(24)33-8-5-7-26-22-28(38)12-16-32(26)34(33)25-9-13-29(14-10-25)39-30-17-20-37(23-30)19-6-18-36;/h9-16,21-22,30,38H,5-8,17-20,23H2,1-4H3;1H4/t30-;/m0./s1
InChIKey	IWHGRBXOJIEKRZ-CZCBIWLKSA-N
XLogP	8.74
TPSA	32.70 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.77
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane?

The IUPAC name of 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane (CID 158824531) is 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane.

What is the SMILES notation for 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane?

The canonical SMILES for 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane is C.Cc1cc(C(C)(C)C)ccc1C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1.

What is the InChIKey of 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane?

The InChIKey is IWHGRBXOJIEKRZ-CZCBIWLKSA-N. The full InChI is InChI=1S/C35H42FNO2.CH4/c1-24-21-27(35(2,3)4)11-15-31(24)33-8-5-7-26-22-28(38)12-16-32(26)34(33)25-9-13-29(14-10-25)39-30-17-20-37(23-30)19-6-18-36;/h9-16,21-22,30,38H,5-8,17-20,23H2,1-4H3;1H4/t30-;/m0./s1.

What are the key properties of 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane?

6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane has a molecular weight of 543.77 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butyl-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane is sourced from PubChem (CID 158824531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).