[2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid

C21H19Cl2N3O6 — CID 155172677

IUPAC[2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)O)c(Cl)c3Cl)ccnc2cc1OCCOC
InChIInChI=1S/C21H19Cl2N3O6/c1-24-20(27)12-9-11-14(10-17(12)31-8-7-30-2)25-6-5-15(11)32-16-4-3-13(26-21(28)29)18(22)19(16)23/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyDBNIUQZJIHCXAB-UHFFFAOYSA-N
MW480.30 g/mol
LogP4.81
Rot. Bonds8

About [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid

[2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid (PubChem CID 155172677) has the molecular formula C21H19Cl2N3O6 and a molecular weight of 480.30 g/mol. Its IUPAC name is [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid.

Molecular Properties

Compound Name[2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
PubChem CID155172677
Molecular FormulaC21H19Cl2N3O6
Molecular Weight480.30 g/mol
Exact Mass479.07
IUPAC Name[2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)O)c(Cl)c3Cl)ccnc2cc1OCCOC
InChIInChI=1S/C21H19Cl2N3O6/c1-24-20(27)12-9-11-14(10-17(12)31-8-7-30-2)25-6-5-15(11)32-16-4-3-13(26-21(28)29)18(22)19(16)23/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyDBNIUQZJIHCXAB-UHFFFAOYSA-N
XLogP4.81
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid?
The IUPAC name of [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid (CID 155172677) is [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid.
What is the SMILES notation for [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid?
The canonical SMILES for [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid is CNC(=O)c1cc2c(Oc3ccc(NC(=O)O)c(Cl)c3Cl)ccnc2cc1OCCOC.
What is the InChIKey of [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid?
The InChIKey is DBNIUQZJIHCXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O6/c1-24-20(27)12-9-11-14(10-17(12)31-8-7-30-2)25-6-5-15(11)32-16-4-3-13(26-21(28)29)18(22)19(16)23/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid?
[2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid has a molecular weight of 480.30 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-4-[7-(2-methoxyethoxy)-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid is sourced from PubChem (CID 155172677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).