methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate

C18H19ClN2O2 — CID 176958000

IUPACmethyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate
SMILESCC/C=C(Cl)/C=C\N(C)c1cccc2nc(C(=O)OC)ccc12
InChIInChI=1S/C18H19ClN2O2/c1-4-6-13(19)11-12-21(2)17-8-5-7-15-14(17)9-10-16(20-15)18(22)23-3/h5-12H,4H2,1-3H3/b12-11-,13-6-
InChIKeyFIWVVUCWDFFKJU-OJRGXSJSSA-N
MW330.82 g/mol
LogP4.50
Rot. Bonds5

About methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate

methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate (PubChem CID 176958000) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate
PubChem CID176958000
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Namemethyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate
SMILESCC/C=C(Cl)/C=C\N(C)c1cccc2nc(C(=O)OC)ccc12
InChIInChI=1S/C18H19ClN2O2/c1-4-6-13(19)11-12-21(2)17-8-5-7-15-14(17)9-10-16(20-15)18(22)23-3/h5-12H,4H2,1-3H3/b12-11-,13-6-
InChIKeyFIWVVUCWDFFKJU-OJRGXSJSSA-N
XLogP4.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate with MolForge

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Related Compounds

5-[methyl-[(1Z,3E)-3-methylhexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
CID 176957909
5-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]quinoline-2-carboxylic acid
CID 176957921
methyl 4-[(3-chlorophenyl)methoxy]quinoline-2-carboxylate
CID 53112962
methyl 4-propan-2-ylquinoline-2-carboxylate
CID 138515929
methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate
CID 86580035
methyl 6-ethylpyridine-2-carboxylate;propane
CID 142320367
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
methyl 4-(naphthalene-1-carbonyl)quinoline-2-carboxylate
CID 175123666
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 7-chloro-4-methylquinoline-2-carboxylate
CID 82574602
methyl 5-chloro-8-fluoroquinoline-2-carboxylate
CID 102941497

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate?
The IUPAC name of methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate (CID 176958000) is methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate?
The canonical SMILES for methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate is CC/C=C(Cl)/C=C\N(C)c1cccc2nc(C(=O)OC)ccc12.
What is the InChIKey of methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate?
The InChIKey is FIWVVUCWDFFKJU-OJRGXSJSSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-4-6-13(19)11-12-21(2)17-8-5-7-15-14(17)9-10-16(20-15)18(22)23-3/h5-12H,4H2,1-3H3/b12-11-,13-6-.
What are the key properties of methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate?
methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate has a molecular weight of 330.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-methylamino]quinoline-2-carboxylate is sourced from PubChem (CID 176958000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).