4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

C31H26ClFN2O5 — CID 158130263

IUPAC4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(Cl)cc5)CC4)cc3F)ccnc2cc1OC
InChIInChI=1S/C31H26ClFN2O5/c1-34-30(38)22-16-21-24(17-27(22)39-2)35-12-9-25(21)40-26-8-5-19(13-23(26)33)15-29(37)31(10-11-31)28(36)14-18-3-6-20(32)7-4-18/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3,(H,34,38)
InChIKeyFSRMJFWDZBMGJD-UHFFFAOYSA-N
MW561.01 g/mol
LogP5.89
Rot. Bonds10

About 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (PubChem CID 158130263) has the molecular formula C31H26ClFN2O5 and a molecular weight of 561.01 g/mol. Its IUPAC name is 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
PubChem CID158130263
Molecular FormulaC31H26ClFN2O5
Molecular Weight561.01 g/mol
Exact Mass560.15
IUPAC Name4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(Cl)cc5)CC4)cc3F)ccnc2cc1OC
InChIInChI=1S/C31H26ClFN2O5/c1-34-30(38)22-16-21-24(17-27(22)39-2)35-12-9-25(21)40-26-8-5-19(13-23(26)33)15-29(37)31(10-11-31)28(36)14-18-3-6-20(32)7-4-18/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3,(H,34,38)
InChIKeyFSRMJFWDZBMGJD-UHFFFAOYSA-N
XLogP5.89
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.01
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (CID 158130263) is 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(Cl)cc5)CC4)cc3F)ccnc2cc1OC.
What is the InChIKey of 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The InChIKey is FSRMJFWDZBMGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O5/c1-34-30(38)22-16-21-24(17-27(22)39-2)35-12-9-25(21)40-26-8-5-19(13-23(26)33)15-29(37)31(10-11-31)28(36)14-18-3-6-20(32)7-4-18/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3,(H,34,38).
What are the key properties of 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide has a molecular weight of 561.01 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1-[2-(4-chlorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 158130263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).