[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate

C28H34FNO3 — CID 134520931

IUPAC[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)CCC=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChIInChI=1S/C28H34FNO3/c1-28(2,3)27(31)33-23-12-13-26-21(18-23)6-4-7-25(26)20-8-10-22(11-9-20)32-24-14-17-30(19-24)16-5-15-29/h7-13,18,24H,4-6,14-17,19H2,1-3H3
InChIKeyWECLHYUMWCPALC-UHFFFAOYSA-N
MW451.58 g/mol
LogP5.83
Rot. Bonds7

About [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate

[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 134520931) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID134520931
Molecular FormulaC28H34FNO3
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)CCC=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChIInChI=1S/C28H34FNO3/c1-28(2,3)27(31)33-23-12-13-26-21(18-23)6-4-7-25(26)20-8-10-22(11-9-20)32-24-14-17-30(19-24)16-5-15-29/h7-13,18,24H,4-6,14-17,19H2,1-3H3
InChIKeyWECLHYUMWCPALC-UHFFFAOYSA-N
XLogP5.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 134520928
[8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate
CID 175577795
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 137448460
[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
CID 166841466
[4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate
CID 134520937
[4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate;hydrobromide
CID 134524341
5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 134521147
5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-methylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170189965
[6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] carbamate
CID 175715471
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
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 151895842
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 130232398

Frequently Asked Questions

What is the IUPAC name of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 134520931) is [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)CCC=C2c1ccc(OC2CCN(CCCF)C2)cc1.
What is the InChIKey of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is WECLHYUMWCPALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3/c1-28(2,3)27(31)33-23-12-13-26-21(18-23)6-4-7-25(26)20-8-10-22(11-9-20)32-24-14-17-30(19-24)16-5-15-29/h7-13,18,24H,4-6,14-17,19H2,1-3H3.
What are the key properties of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate?
[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 451.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134520931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).