(5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate

C17H11Cl2NO3 — CID 118948132

IUPAC(5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate
SMILESCc1c(-c2ccccc2)nc2ccc(Cl)c(Cl)c2c1OC(=O)O
InChIInChI=1S/C17H11Cl2NO3/c1-9-15(10-5-3-2-4-6-10)20-12-8-7-11(18)14(19)13(12)16(9)23-17(21)22/h2-8H,1H3,(H,21,22)
InChIKeyPPTHTHFDTXLIBO-UHFFFAOYSA-N
MW348.19 g/mol
LogP5.57
Rot. Bonds2

About (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate

(5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate (PubChem CID 118948132) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate
PubChem CID118948132
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Name(5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate
SMILESCc1c(-c2ccccc2)nc2ccc(Cl)c(Cl)c2c1OC(=O)O
InChIInChI=1S/C17H11Cl2NO3/c1-9-15(10-5-3-2-4-6-10)20-12-8-7-11(18)14(19)13(12)16(9)23-17(21)22/h2-8H,1H3,(H,21,22)
InChIKeyPPTHTHFDTXLIBO-UHFFFAOYSA-N
XLogP5.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.19
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate?
The IUPAC name of (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate (CID 118948132) is (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate.
What is the SMILES notation for (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate?
The canonical SMILES for (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate is Cc1c(-c2ccccc2)nc2ccc(Cl)c(Cl)c2c1OC(=O)O.
What is the InChIKey of (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate?
The InChIKey is PPTHTHFDTXLIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c1-9-15(10-5-3-2-4-6-10)20-12-8-7-11(18)14(19)13(12)16(9)23-17(21)22/h2-8H,1H3,(H,21,22).
What are the key properties of (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate?
(5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate has a molecular weight of 348.19 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dichloro-3-methyl-2-phenylquinolin-4-yl) hydrogen carbonate is sourced from PubChem (CID 118948132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).