4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid

C22H18N2O4 — CID 24863494

IUPAC4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid
SMILESN#Cc1c(OCc2ccc(C(=O)O)cc2)nc2c(c1-c1ccoc1)CCCC2
InChIInChI=1S/C22H18N2O4/c23-11-18-20(16-9-10-27-13-16)17-3-1-2-4-19(17)24-21(18)28-12-14-5-7-15(8-6-14)22(25)26/h5-10,13H,1-4,12H2,(H,25,26)
InChIKeyKHAGDKQVKQZGDF-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.37
Rot. Bonds5

About 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid

4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid (PubChem CID 24863494) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid
PubChem CID24863494
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid
SMILESN#Cc1c(OCc2ccc(C(=O)O)cc2)nc2c(c1-c1ccoc1)CCCC2
InChIInChI=1S/C22H18N2O4/c23-11-18-20(16-9-10-27-13-16)17-3-1-2-4-19(17)24-21(18)28-12-14-5-7-15(8-6-14)22(25)26/h5-10,13H,1-4,12H2,(H,25,26)
InChIKeyKHAGDKQVKQZGDF-UHFFFAOYSA-N
XLogP4.37
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid (CID 24863494) is 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid is N#Cc1c(OCc2ccc(C(=O)O)cc2)nc2c(c1-c1ccoc1)CCCC2.
What is the InChIKey of 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid?
The InChIKey is KHAGDKQVKQZGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c23-11-18-20(16-9-10-27-13-16)17-3-1-2-4-19(17)24-21(18)28-12-14-5-7-15(8-6-14)22(25)26/h5-10,13H,1-4,12H2,(H,25,26).
What are the key properties of 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid?
4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid has a molecular weight of 374.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 24863494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).