4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C30H22ClF3N4O5 — CID 134334065

IUPAC4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4c(N/C5=C/C(C(F)(F)F)=C\C=C/CC5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C30H22ClF3N4O5/c1-42-24-14-22-18(13-19(24)29(35)41)23(9-10-36-22)43-17-7-8-21(20(31)12-17)38-26-25(27(39)28(26)40)37-16-6-4-2-3-5-15(11-16)30(32,33)34/h2-3,5,7-14,37-38H,4,6H2,1H3,(H2,35,41)/b3-2-,15-5+,16-11+
InChIKeyZSNAKNTULLDACU-ABWBQOFNSA-N
MW610.98 g/mol
LogP6.26
Rot. Bonds8

About 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134334065) has the molecular formula C30H22ClF3N4O5 and a molecular weight of 610.98 g/mol. Its IUPAC name is 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134334065
Molecular FormulaC30H22ClF3N4O5
Molecular Weight610.98 g/mol
Exact Mass610.12
IUPAC Name4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4c(N/C5=C/C(C(F)(F)F)=C\C=C/CC5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C30H22ClF3N4O5/c1-42-24-14-22-18(13-19(24)29(35)41)23(9-10-36-22)43-17-7-8-21(20(31)12-17)38-26-25(27(39)28(26)40)37-16-6-4-2-3-5-15(11-16)30(32,33)34/h2-3,5,7-14,37-38H,4,6H2,1H3,(H2,35,41)/b3-2-,15-5+,16-11+
InChIKeyZSNAKNTULLDACU-ABWBQOFNSA-N
XLogP6.26
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.98
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134334065) is 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4c(N/C5=C/C(C(F)(F)F)=C\C=C/CC5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is ZSNAKNTULLDACU-ABWBQOFNSA-N. The full InChI is InChI=1S/C30H22ClF3N4O5/c1-42-24-14-22-18(13-19(24)29(35)41)23(9-10-36-22)43-17-7-8-21(20(31)12-17)38-26-25(27(39)28(26)40)37-16-6-4-2-3-5-15(11-16)30(32,33)34/h2-3,5,7-14,37-38H,4,6H2,1H3,(H2,35,41)/b3-2-,15-5+,16-11+.
What are the key properties of 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 610.98 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[3,4-dioxo-2-[[(1E,3E,5Z)-3-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]amino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134334065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).