4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C23H16ClF3N4O6 — CID 138569509

IUPAC4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4c(ONCC(F)(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C23H16ClF3N4O6/c1-35-17-8-15-11(7-12(17)22(28)34)16(4-5-29-15)36-10-2-3-14(13(24)6-10)31-18-19(32)20(33)21(18)37-30-9-23(25,26)27/h2-8,30-31H,9H2,1H3,(H2,28,34)
InChIKeyNNJVGTFCJFUALY-UHFFFAOYSA-N
MW536.85 g/mol
LogP3.57
Rot. Bonds9

About 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 138569509) has the molecular formula C23H16ClF3N4O6 and a molecular weight of 536.85 g/mol. Its IUPAC name is 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID138569509
Molecular FormulaC23H16ClF3N4O6
Molecular Weight536.85 g/mol
Exact Mass536.07
IUPAC Name4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4c(ONCC(F)(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C23H16ClF3N4O6/c1-35-17-8-15-11(7-12(17)22(28)34)16(4-5-29-15)36-10-2-3-14(13(24)6-10)31-18-19(32)20(33)21(18)37-30-9-23(25,26)27/h2-8,30-31H,9H2,1H3,(H2,28,34)
InChIKeyNNJVGTFCJFUALY-UHFFFAOYSA-N
XLogP3.57
TPSA141.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.85
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 138569509) is 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4c(ONCC(F)(F)F)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is NNJVGTFCJFUALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O6/c1-35-17-8-15-11(7-12(17)22(28)34)16(4-5-29-15)36-10-2-3-14(13(24)6-10)31-18-19(32)20(33)21(18)37-30-9-23(25,26)27/h2-8,30-31H,9H2,1H3,(H2,28,34).
What are the key properties of 4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 536.85 g/mol, XLogP of 3.57, 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-[[3,4-dioxo-2-(2,2,2-trifluoroethylamino)oxycyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 138569509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).