methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate

C20H15Cl2NO2 — CID 86682936

IUPACmethyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate
SMILESCOC(=O)c1c(C2CC2)nc2cc(Cl)c(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C20H15Cl2NO2/c1-25-20(24)18-17(11-5-3-2-4-6-11)13-9-14(21)15(22)10-16(13)23-19(18)12-7-8-12/h2-6,9-10,12H,7-8H2,1H3
InChIKeyCXTGOSPXCXHNAV-UHFFFAOYSA-N
MW372.25 g/mol
LogP5.87
Rot. Bonds3

About methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate

methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate (PubChem CID 86682936) has the molecular formula C20H15Cl2NO2 and a molecular weight of 372.25 g/mol. Its IUPAC name is methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate
PubChem CID86682936
Molecular FormulaC20H15Cl2NO2
Molecular Weight372.25 g/mol
Exact Mass371.05
IUPAC Namemethyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate
SMILESCOC(=O)c1c(C2CC2)nc2cc(Cl)c(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C20H15Cl2NO2/c1-25-20(24)18-17(11-5-3-2-4-6-11)13-9-14(21)15(22)10-16(13)23-19(18)12-7-8-12/h2-6,9-10,12H,7-8H2,1H3
InChIKeyCXTGOSPXCXHNAV-UHFFFAOYSA-N
XLogP5.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.25
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate?
The IUPAC name of methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate (CID 86682936) is methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate is COC(=O)c1c(C2CC2)nc2cc(Cl)c(Cl)cc2c1-c1ccccc1.
What is the InChIKey of methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate?
The InChIKey is CXTGOSPXCXHNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO2/c1-25-20(24)18-17(11-5-3-2-4-6-11)13-9-14(21)15(22)10-16(13)23-19(18)12-7-8-12/h2-6,9-10,12H,7-8H2,1H3.
What are the key properties of methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate?
methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate has a molecular weight of 372.25 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dichloro-2-cyclopropyl-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 86682936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).