4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

C20H18ClFN4O4 — CID 16718754

IUPAC4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NCCF)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C20H18ClFN4O4/c1-29-18-10-16-12(9-13(18)19(23)27)17(4-6-24-16)30-11-2-3-15(14(21)8-11)26-20(28)25-7-5-22/h2-4,6,8-10H,5,7H2,1H3,(H2,23,27)(H2,25,26,28)
InChIKeyCLHLPPCPNLYDPT-UHFFFAOYSA-N
MW432.84 g/mol
LogP3.88
Rot. Bonds7

About 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 16718754) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID16718754
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC Name4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NCCF)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C20H18ClFN4O4/c1-29-18-10-16-12(9-13(18)19(23)27)17(4-6-24-16)30-11-2-3-15(14(21)8-11)26-20(28)25-7-5-22/h2-4,6,8-10H,5,7H2,1H3,(H2,23,27)(H2,25,26,28)
InChIKeyCLHLPPCPNLYDPT-UHFFFAOYSA-N
XLogP3.88
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 53.88
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-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide (CID 16718754) is 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)NCCF)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is CLHLPPCPNLYDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-29-18-10-16-12(9-13(18)19(23)27)17(4-6-24-16)30-11-2-3-15(14(21)8-11)26-20(28)25-7-5-22/h2-4,6,8-10H,5,7H2,1H3,(H2,23,27)(H2,25,26,28).
What are the key properties of 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 432.84 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 16718754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).