4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride

C18H15Cl2N3O5 — CID 171394597

IUPAC4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
SMILESCOc1cc2nccc(Oc3ccc(NC(N)=O)c(Cl)c3)c2cc1C(=O)O.Cl
InChIInChI=1S/C18H14ClN3O5.ClH/c1-26-16-8-14-10(7-11(16)17(23)24)15(4-5-21-14)27-9-2-3-13(12(19)6-9)22-18(20)25;/h2-8H,1H3,(H,23,24)(H3,20,22,25);1H
InChIKeyCMNFWHXLSLRNGD-UHFFFAOYSA-N
MW424.24 g/mol
LogP4.30
Rot. Bonds5

About 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride

4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride (PubChem CID 171394597) has the molecular formula C18H15Cl2N3O5 and a molecular weight of 424.24 g/mol. Its IUPAC name is 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
PubChem CID171394597
Molecular FormulaC18H15Cl2N3O5
Molecular Weight424.24 g/mol
Exact Mass423.04
IUPAC Name4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
SMILESCOc1cc2nccc(Oc3ccc(NC(N)=O)c(Cl)c3)c2cc1C(=O)O.Cl
InChIInChI=1S/C18H14ClN3O5.ClH/c1-26-16-8-14-10(7-11(16)17(23)24)15(4-5-21-14)27-9-2-3-13(12(19)6-9)22-18(20)25;/h2-8H,1H3,(H,23,24)(H3,20,22,25);1H
InChIKeyCMNFWHXLSLRNGD-UHFFFAOYSA-N
XLogP4.30
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-(4-amino-3-methylphenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 141052127
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 134333908
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride?
The IUPAC name of 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride (CID 171394597) is 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride is COc1cc2nccc(Oc3ccc(NC(N)=O)c(Cl)c3)c2cc1C(=O)O.Cl.
What is the InChIKey of 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride?
The InChIKey is CMNFWHXLSLRNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5.ClH/c1-26-16-8-14-10(7-11(16)17(23)24)15(4-5-21-14)27-9-2-3-13(12(19)6-9)22-18(20)25;/h2-8H,1H3,(H,23,24)(H3,20,22,25);1H.
What are the key properties of 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride?
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride has a molecular weight of 424.24 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 171394597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).