4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid

C18H16BrNO3 — CID 71761108

IUPAC4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Nc3ccc(Br)cc3C3OCCC23)cc1
InChIInChI=1S/C18H16BrNO3/c19-12-5-6-15-14(9-12)17-13(7-8-23-17)16(20-15)10-1-3-11(4-2-10)18(21)22/h1-6,9,13,16-17,20H,7-8H2,(H,21,22)
InChIKeyIMGRNRACNFBGSS-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.39
Rot. Bonds2

About 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid

4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid (PubChem CID 71761108) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
PubChem CID71761108
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Nc3ccc(Br)cc3C3OCCC23)cc1
InChIInChI=1S/C18H16BrNO3/c19-12-5-6-15-14(9-12)17-13(7-8-23-17)16(20-15)10-1-3-11(4-2-10)18(21)22/h1-6,9,13,16-17,20H,7-8H2,(H,21,22)
InChIKeyIMGRNRACNFBGSS-UHFFFAOYSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid (CID 71761108) is 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid is O=C(O)c1ccc(C2Nc3ccc(Br)cc3C3OCCC23)cc1.
What is the InChIKey of 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid?
The InChIKey is IMGRNRACNFBGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c19-12-5-6-15-14(9-12)17-13(7-8-23-17)16(20-15)10-1-3-11(4-2-10)18(21)22/h1-6,9,13,16-17,20H,7-8H2,(H,21,22).
What are the key properties of 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid?
4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid has a molecular weight of 374.23 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 71761108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).