5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H31F4NO3S — CID 130233184

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ccc(SC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H31F4NO3S/c33-16-2-17-37-18-15-26(20-37)40-25-10-5-22(6-11-25)30-28(21-7-12-27(13-8-21)41-32(34,35)36)4-1-3-23-19-24(31(38)39)9-14-29(23)30/h5-14,19,26H,1-4,15-18,20H2,(H,38,39)/t26-/m0/s1
InChIKeyHTKKZFHRVQOQBO-SANMLTNESA-N
MW585.66 g/mol
LogP8.10
Rot. Bonds9

About 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 130233184) has the molecular formula C32H31F4NO3S and a molecular weight of 585.66 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID130233184
Molecular FormulaC32H31F4NO3S
Molecular Weight585.66 g/mol
Exact Mass585.20
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ccc(SC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H31F4NO3S/c33-16-2-17-37-18-15-26(20-37)40-25-10-5-22(6-11-25)30-28(21-7-12-27(13-8-21)41-32(34,35)36)4-1-3-23-19-24(31(38)39)9-14-29(23)30/h5-14,19,26H,1-4,15-18,20H2,(H,38,39)/t26-/m0/s1
InChIKeyHTKKZFHRVQOQBO-SANMLTNESA-N
XLogP8.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 130233184) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(SC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is HTKKZFHRVQOQBO-SANMLTNESA-N. The full InChI is InChI=1S/C32H31F4NO3S/c33-16-2-17-37-18-15-26(20-37)40-25-10-5-22(6-11-25)30-28(21-7-12-27(13-8-21)41-32(34,35)36)4-1-3-23-19-24(31(38)39)9-14-29(23)30/h5-14,19,26H,1-4,15-18,20H2,(H,38,39)/t26-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 585.66 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 130233184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).