5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C25H27F2NO3 — CID 170189999

IUPAC5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC=C2c1cccc(OC2CCN(CCCF)C2)c1F
InChIInChI=1S/C25H27F2NO3/c26-12-4-13-28-14-11-19(16-28)31-23-8-3-7-22(24(23)27)21-6-2-1-5-17-15-18(25(29)30)9-10-20(17)21/h3,6-10,15,19H,1-2,4-5,11-14,16H2,(H,29,30)
InChIKeyLLRNQMJUTQJWQC-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.10
Rot. Bonds7

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

5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170189999) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID170189999
Molecular FormulaC25H27F2NO3
Molecular Weight427.49 g/mol
Exact Mass427.20
IUPAC Name5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC=C2c1cccc(OC2CCN(CCCF)C2)c1F
InChIInChI=1S/C25H27F2NO3/c26-12-4-13-28-14-11-19(16-28)31-23-8-3-7-22(24(23)27)21-6-2-1-5-17-15-18(25(29)30)9-10-20(17)21/h3,6-10,15,19H,1-2,4-5,11-14,16H2,(H,29,30)
InChIKeyLLRNQMJUTQJWQC-UHFFFAOYSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170189999) is 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC=C2c1cccc(OC2CCN(CCCF)C2)c1F.
What is the InChIKey of 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is LLRNQMJUTQJWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c26-12-4-13-28-14-11-19(16-28)31-23-8-3-7-22(24(23)27)21-6-2-1-5-17-15-18(25(29)30)9-10-20(17)21/h3,6-10,15,19H,1-2,4-5,11-14,16H2,(H,29,30).
What are the key properties of 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170189999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).