4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid

C23H22ClN3O6 — CID 58931191

IUPAC4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
SMILESCOCCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)O
InChIInChI=1S/C23H22ClN3O6/c1-31-8-9-32-21-12-19-15(11-16(21)22(28)29)20(6-7-25-19)33-14-4-5-18(17(24)10-14)27-23(30)26-13-2-3-13/h4-7,10-13H,2-3,8-9H2,1H3,(H,28,29)(H2,26,27,30)
InChIKeyGVIAILAWGCWTPB-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.69
Rot. Bonds9

About 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid (PubChem CID 58931191) has the molecular formula C23H22ClN3O6 and a molecular weight of 471.90 g/mol. Its IUPAC name is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
PubChem CID58931191
Molecular FormulaC23H22ClN3O6
Molecular Weight471.90 g/mol
Exact Mass471.12
IUPAC Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
SMILESCOCCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)O
InChIInChI=1S/C23H22ClN3O6/c1-31-8-9-32-21-12-19-15(11-16(21)22(28)29)20(6-7-25-19)33-14-4-5-18(17(24)10-14)27-23(30)26-13-2-3-13/h4-7,10-13H,2-3,8-9H2,1H3,(H,28,29)(H2,26,27,30)
InChIKeyGVIAILAWGCWTPB-UHFFFAOYSA-N
XLogP4.69
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid with MolForge

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Related Compounds

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
CID 155184854
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate
CID 150972073
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156540249
4-[4-(cyclopropylcarbamoylamino)-3-methylphenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 22936274

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid (CID 58931191) is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid is COCCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)O.
What is the InChIKey of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid?
The InChIKey is GVIAILAWGCWTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6/c1-31-8-9-32-21-12-19-15(11-16(21)22(28)29)20(6-7-25-19)33-14-4-5-18(17(24)10-14)27-23(30)26-13-2-3-13/h4-7,10-13H,2-3,8-9H2,1H3,(H,28,29)(H2,26,27,30).
What are the key properties of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid?
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid has a molecular weight of 471.90 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid is sourced from PubChem (CID 58931191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).