4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine

C24H21ClF2N4O5 — CID 145166619

IUPAC4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine
SMILESCN.COc1cc2nccc(Oc3ccc(Nc4c(NCC(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C=O
InChIInChI=1S/C23H16ClF2N3O5.CH5N/c1-33-18-8-16-13(6-11(18)10-30)17(4-5-27-16)34-12-2-3-15(14(24)7-12)29-21-20(22(31)23(21)32)28-9-19(25)26;1-2/h2-8,10,19,28-29H,9H2,1H3;2H2,1H3
InChIKeyUPWXXWGVDUVASM-UHFFFAOYSA-N
MW518.90 g/mol
LogP4.09
Rot. Bonds9

About 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine

4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine (PubChem CID 145166619) has the molecular formula C24H21ClF2N4O5 and a molecular weight of 518.90 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine.

Molecular Properties

Compound Name4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine
PubChem CID145166619
Molecular FormulaC24H21ClF2N4O5
Molecular Weight518.90 g/mol
Exact Mass518.12
IUPAC Name4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine
SMILESCN.COc1cc2nccc(Oc3ccc(Nc4c(NCC(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C=O
InChIInChI=1S/C23H16ClF2N3O5.CH5N/c1-33-18-8-16-13(6-11(18)10-30)17(4-5-27-16)34-12-2-3-15(14(24)7-12)29-21-20(22(31)23(21)32)28-9-19(25)26;1-2/h2-8,10,19,28-29H,9H2,1H3;2H2,1H3
InChIKeyUPWXXWGVDUVASM-UHFFFAOYSA-N
XLogP4.09
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.90
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine with MolForge

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Related Compounds

4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde
CID 134334024
4-(4-amino-3-chlorophenoxy)-7-methoxyquinoline-6-carbaldehyde;methoxymethane
CID 145166636
N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
CID 145166819
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
CID 145166585
ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate
CID 134334002
4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134334011
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine
CID 145166584
3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 134334205
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
1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 177059919
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine?
The IUPAC name of 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine (CID 145166619) is 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine.
What is the SMILES notation for 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine?
The canonical SMILES for 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine is CN.COc1cc2nccc(Oc3ccc(Nc4c(NCC(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C=O.
What is the InChIKey of 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine?
The InChIKey is UPWXXWGVDUVASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O5.CH5N/c1-33-18-8-16-13(6-11(18)10-30)17(4-5-27-16)34-12-2-3-15(14(24)7-12)29-21-20(22(31)23(21)32)28-9-19(25)26;1-2/h2-8,10,19,28-29H,9H2,1H3;2H2,1H3.
What are the key properties of 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine?
4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine has a molecular weight of 518.90 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine is sourced from PubChem (CID 145166619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).