1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid

C17H15Cl2NO4 — CID 71198873

IUPAC1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid
SMILESCOC1CC=CC2=C1OC1C(C(=O)O)Nc3cc(Cl)cc(Cl)c3C21
InChIInChI=1S/C17H15Cl2NO4/c1-23-11-4-2-3-8-12-13-9(19)5-7(18)6-10(13)20-14(17(21)22)16(12)24-15(8)11/h2-3,5-6,11-12,14,16,20H,4H2,1H3,(H,21,22)
InChIKeyVHEOLRSHHJAZSO-UHFFFAOYSA-N
MW368.22 g/mol
LogP3.58
Rot. Bonds2

About 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid

1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid (PubChem CID 71198873) has the molecular formula C17H15Cl2NO4 and a molecular weight of 368.22 g/mol. Its IUPAC name is 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid
PubChem CID71198873
Molecular FormulaC17H15Cl2NO4
Molecular Weight368.22 g/mol
Exact Mass367.04
IUPAC Name1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid
SMILESCOC1CC=CC2=C1OC1C(C(=O)O)Nc3cc(Cl)cc(Cl)c3C21
InChIInChI=1S/C17H15Cl2NO4/c1-23-11-4-2-3-8-12-13-9(19)5-7(18)6-10(13)20-14(17(21)22)16(12)24-15(8)11/h2-3,5-6,11-12,14,16,20H,4H2,1H3,(H,21,22)
InChIKeyVHEOLRSHHJAZSO-UHFFFAOYSA-N
XLogP3.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid?
The IUPAC name of 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid (CID 71198873) is 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid.
What is the SMILES notation for 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid?
The canonical SMILES for 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid is COC1CC=CC2=C1OC1C(C(=O)O)Nc3cc(Cl)cc(Cl)c3C21.
What is the InChIKey of 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid?
The InChIKey is VHEOLRSHHJAZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4/c1-23-11-4-2-3-8-12-13-9(19)5-7(18)6-10(13)20-14(17(21)22)16(12)24-15(8)11/h2-3,5-6,11-12,14,16,20H,4H2,1H3,(H,21,22).
What are the key properties of 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid?
1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid has a molecular weight of 368.22 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid is sourced from PubChem (CID 71198873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).