4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide

C22H22ClFN4O4 — CID 22936286

IUPAC4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCF)cc23)cc1Cl
InChIInChI=1S/C22H22ClFN4O4/c1-3-25-22(30)28-17-5-4-13(10-16(17)23)32-19-6-8-26-18-12-20(31-2)15(11-14(18)19)21(29)27-9-7-24/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,27,29)(H2,25,28,30)
InChIKeyGDOLSUUIHPWXOS-UHFFFAOYSA-N
MW460.89 g/mol
LogP4.53
Rot. Bonds8

About 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide (PubChem CID 22936286) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
PubChem CID22936286
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCF)cc23)cc1Cl
InChIInChI=1S/C22H22ClFN4O4/c1-3-25-22(30)28-17-5-4-13(10-16(17)23)32-19-6-8-26-18-12-20(31-2)15(11-14(18)19)21(29)27-9-7-24/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,27,29)(H2,25,28,30)
InChIKeyGDOLSUUIHPWXOS-UHFFFAOYSA-N
XLogP4.53
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide (CID 22936286) is 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide is CCNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCF)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The InChIKey is GDOLSUUIHPWXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-3-25-22(30)28-17-5-4-13(10-16(17)23)32-19-6-8-26-18-12-20(31-2)15(11-14(18)19)21(29)27-9-7-24/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,27,29)(H2,25,28,30).
What are the key properties of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide has a molecular weight of 460.89 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 22936286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).