methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate

C29H23ClFN3O6 — CID 139350799

IUPACmethyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC
InChIInChI=1S/C29H23ClFN3O6/c1-38-25-15-22-19(14-20(25)26(35)39-2)23(9-12-32-22)40-24-8-7-18(13-21(24)30)34-28(37)29(10-11-29)27(36)33-17-5-3-16(31)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyMDXKNSXZZVDCES-UHFFFAOYSA-N
MW563.97 g/mol
LogP5.97
Rot. Bonds8

About methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate

methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate (PubChem CID 139350799) has the molecular formula C29H23ClFN3O6 and a molecular weight of 563.97 g/mol. Its IUPAC name is methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate
PubChem CID139350799
Molecular FormulaC29H23ClFN3O6
Molecular Weight563.97 g/mol
Exact Mass563.13
IUPAC Namemethyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC
InChIInChI=1S/C29H23ClFN3O6/c1-38-25-15-22-19(14-20(25)26(35)39-2)23(9-12-32-22)40-24-8-7-18(13-21(24)30)34-28(37)29(10-11-29)27(36)33-17-5-3-16(31)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyMDXKNSXZZVDCES-UHFFFAOYSA-N
XLogP5.97
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate?
The IUPAC name of methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate (CID 139350799) is methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate?
The canonical SMILES for methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate is COC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC.
What is the InChIKey of methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate?
The InChIKey is MDXKNSXZZVDCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O6/c1-38-25-15-22-19(14-20(25)26(35)39-2)23(9-12-32-22)40-24-8-7-18(13-21(24)30)34-28(37)29(10-11-29)27(36)33-17-5-3-16(31)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate?
methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate has a molecular weight of 563.97 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylate is sourced from PubChem (CID 139350799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).