methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate

C47H42Cl2N4O12 — CID 158518186

IUPACmethyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate
SMILESCOCCOc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1C(=O)OC.COCCOc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)OC
InChIInChI=1S/C27H23ClN2O7.C20H19ClN2O5/c1-33-12-13-35-25-16-23-19(15-20(25)26(31)34-2)24(10-11-29-23)36-18-8-9-22(21(28)14-18)30-27(32)37-17-6-4-3-5-7-17;1-25-7-8-27-19-11-17-13(10-14(19)20(24)26-2)18(5-6-23-17)28-12-3-4-16(22)15(21)9-12/h3-11,14-16H,12-13H2,1-2H3,(H,30,32);3-6,9-11H,7-8,22H2,1-2H3
InChIKeyHLWSAYAOBOTYKT-UHFFFAOYSA-N
MW925.77 g/mol
LogP10.18
Rot. Bonds16

About methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate

methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate (PubChem CID 158518186) has the molecular formula C47H42Cl2N4O12 and a molecular weight of 925.77 g/mol. Its IUPAC name is methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate
PubChem CID158518186
Molecular FormulaC47H42Cl2N4O12
Molecular Weight925.77 g/mol
Exact Mass924.22
IUPAC Namemethyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate
SMILESCOCCOc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1C(=O)OC.COCCOc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)OC
InChIInChI=1S/C27H23ClN2O7.C20H19ClN2O5/c1-33-12-13-35-25-16-23-19(15-20(25)26(31)34-2)24(10-11-29-23)36-18-8-9-22(21(28)14-18)30-27(32)37-17-6-4-3-5-7-17;1-25-7-8-27-19-11-17-13(10-14(19)20(24)26-2)18(5-6-23-17)28-12-3-4-16(22)15(21)9-12/h3-11,14-16H,12-13H2,1-2H3,(H,30,32);3-6,9-11H,7-8,22H2,1-2H3
InChIKeyHLWSAYAOBOTYKT-UHFFFAOYSA-N
XLogP10.18
TPSA198.11 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.77
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate?
The IUPAC name of methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate (CID 158518186) is methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate?
The canonical SMILES for methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate is COCCOc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1C(=O)OC.COCCOc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)c2cc1C(=O)OC.
What is the InChIKey of methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate?
The InChIKey is HLWSAYAOBOTYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O7.C20H19ClN2O5/c1-33-12-13-35-25-16-23-19(15-20(25)26(31)34-2)24(10-11-29-23)36-18-8-9-22(21(28)14-18)30-27(32)37-17-6-4-3-5-7-17;1-25-7-8-27-19-11-17-13(10-14(19)20(24)26-2)18(5-6-23-17)28-12-3-4-16(22)15(21)9-12/h3-11,14-16H,12-13H2,1-2H3,(H,30,32);3-6,9-11H,7-8,22H2,1-2H3.
What are the key properties of methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate?
methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate has a molecular weight of 925.77 g/mol, XLogP of 10.18, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-3-chlorophenoxy)-7-(2-methoxyethoxy)quinoline-6-carboxylate;methyl 4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylate is sourced from PubChem (CID 158518186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).