4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C24H18Cl2N4O5 — CID 155291119

IUPAC4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(O)cc4Cl)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C24H18Cl2N4O5/c1-34-22-11-20-14(10-15(22)23(27)32)21(6-7-28-20)35-13-3-5-19(17(26)9-13)30-24(33)29-18-4-2-12(31)8-16(18)25/h2-11,31H,1H3,(H2,27,32)(H2,29,30,33)
InChIKeyARGNCHXZVPBKFJ-UHFFFAOYSA-N
MW513.34 g/mol
LogP5.79
Rot. Bonds6

About 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 155291119) has the molecular formula C24H18Cl2N4O5 and a molecular weight of 513.34 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID155291119
Molecular FormulaC24H18Cl2N4O5
Molecular Weight513.34 g/mol
Exact Mass512.07
IUPAC Name4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(O)cc4Cl)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C24H18Cl2N4O5/c1-34-22-11-20-14(10-15(22)23(27)32)21(6-7-28-20)35-13-3-5-19(17(26)9-13)30-24(33)29-18-4-2-12(31)8-16(18)25/h2-11,31H,1H3,(H2,27,32)(H2,29,30,33)
InChIKeyARGNCHXZVPBKFJ-UHFFFAOYSA-N
XLogP5.79
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.34
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[3-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 142410656
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
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
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 138569506

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 155291119) is 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(O)cc4Cl)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is ARGNCHXZVPBKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O5/c1-34-22-11-20-14(10-15(22)23(27)32)21(6-7-28-20)35-13-3-5-19(17(26)9-13)30-24(33)29-18-4-2-12(31)8-16(18)25/h2-11,31H,1H3,(H2,27,32)(H2,29,30,33).
What are the key properties of 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 513.34 g/mol, XLogP of 5.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 155291119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).