[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride

C33H37ClFNO3 — CID 130233354

IUPAC[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride
SMILESCc1ccc(C2=C(c3ccc(O[C@H]4CCNC4)cc3)c3ccc(OC(=O)C(C)(C)C)cc3CCC2)c(F)c1.Cl
InChIInChI=1S/C33H36FNO3.ClH/c1-21-8-14-28(30(34)18-21)29-7-5-6-23-19-25(38-32(36)33(2,3)4)13-15-27(23)31(29)22-9-11-24(12-10-22)37-26-16-17-35-20-26;/h8-15,18-19,26,35H,5-7,16-17,20H2,1-4H3;1H/t26-;/m0./s1
InChIKeySUJQXLCJSAJICX-SNYZSRNZSA-N
MW550.11 g/mol
LogP7.54
Rot. Bonds5

About [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride

[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 130233354) has the molecular formula C33H37ClFNO3 and a molecular weight of 550.11 g/mol. Its IUPAC name is [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Name[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride
PubChem CID130233354
Molecular FormulaC33H37ClFNO3
Molecular Weight550.11 g/mol
Exact Mass549.24
IUPAC Name[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride
SMILESCc1ccc(C2=C(c3ccc(O[C@H]4CCNC4)cc3)c3ccc(OC(=O)C(C)(C)C)cc3CCC2)c(F)c1.Cl
InChIInChI=1S/C33H36FNO3.ClH/c1-21-8-14-28(30(34)18-21)29-7-5-6-23-19-25(38-32(36)33(2,3)4)13-15-27(23)31(29)22-9-11-24(12-10-22)37-26-16-17-35-20-26;/h8-15,18-19,26,35H,5-7,16-17,20H2,1-4H3;1H/t26-;/m0./s1
InChIKeySUJQXLCJSAJICX-SNYZSRNZSA-N
XLogP7.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.11
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride (CID 130233354) is [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride is Cc1ccc(C2=C(c3ccc(O[C@H]4CCNC4)cc3)c3ccc(OC(=O)C(C)(C)C)cc3CCC2)c(F)c1.Cl.
What is the InChIKey of [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is SUJQXLCJSAJICX-SNYZSRNZSA-N. The full InChI is InChI=1S/C33H36FNO3.ClH/c1-21-8-14-28(30(34)18-21)29-7-5-6-23-19-25(38-32(36)33(2,3)4)13-15-27(23)31(29)22-9-11-24(12-10-22)37-26-16-17-35-20-26;/h8-15,18-19,26,35H,5-7,16-17,20H2,1-4H3;1H/t26-;/m0./s1.
What are the key properties of [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride?
[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 550.11 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 130233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).