methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate

C22H18ClF4NO4 — CID 69136314

IUPACmethyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate
SMILESCCC(Oc1ccc(F)c2ncc(Cc3ccc(Cl)cc3F)c(OC(F)F)c12)C(=O)OC
InChIInChI=1S/C22H18ClF4NO4/c1-3-16(21(29)30-2)31-17-7-6-14(24)19-18(17)20(32-22(26)27)12(10-28-19)8-11-4-5-13(23)9-15(11)25/h4-7,9-10,16,22H,3,8H2,1-2H3
InChIKeyBWDPDSORPDYEJW-UHFFFAOYSA-N
MW471.83 g/mol
LogP5.69
Rot. Bonds8

About methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate

methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate (PubChem CID 69136314) has the molecular formula C22H18ClF4NO4 and a molecular weight of 471.83 g/mol. Its IUPAC name is methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate
PubChem CID69136314
Molecular FormulaC22H18ClF4NO4
Molecular Weight471.83 g/mol
Exact Mass471.09
IUPAC Namemethyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate
SMILESCCC(Oc1ccc(F)c2ncc(Cc3ccc(Cl)cc3F)c(OC(F)F)c12)C(=O)OC
InChIInChI=1S/C22H18ClF4NO4/c1-3-16(21(29)30-2)31-17-7-6-14(24)19-18(17)20(32-22(26)27)12(10-28-19)8-11-4-5-13(23)9-15(11)25/h4-7,9-10,16,22H,3,8H2,1-2H3
InChIKeyBWDPDSORPDYEJW-UHFFFAOYSA-N
XLogP5.69
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.83
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate?
The IUPAC name of methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate (CID 69136314) is methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate.
What is the SMILES notation for methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate?
The canonical SMILES for methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate is CCC(Oc1ccc(F)c2ncc(Cc3ccc(Cl)cc3F)c(OC(F)F)c12)C(=O)OC.
What is the InChIKey of methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate?
The InChIKey is BWDPDSORPDYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4NO4/c1-3-16(21(29)30-2)31-17-7-6-14(24)19-18(17)20(32-22(26)27)12(10-28-19)8-11-4-5-13(23)9-15(11)25/h4-7,9-10,16,22H,3,8H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate?
methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate has a molecular weight of 471.83 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-8-fluoroquinolin-5-yl]oxybutanoate is sourced from PubChem (CID 69136314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).