methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate

C20H18F2N2O5 — CID 169207180

IUPACmethyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(OC(F)F)cc2n(-c2ccc(C(C)O)cc2)c1=O
InChIInChI=1S/C20H18F2N2O5/c1-10(25)11-3-5-12(6-4-11)24-15-9-13(29-20(21)22)7-8-14(15)17(23)16(18(24)26)19(27)28-2/h3-10,20,25H,23H2,1-2H3
InChIKeySEWQNIFXCVDEON-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate

methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate (PubChem CID 169207180) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate
PubChem CID169207180
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Namemethyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(OC(F)F)cc2n(-c2ccc(C(C)O)cc2)c1=O
InChIInChI=1S/C20H18F2N2O5/c1-10(25)11-3-5-12(6-4-11)24-15-9-13(29-20(21)22)7-8-14(15)17(23)16(18(24)26)19(27)28-2/h3-10,20,25H,23H2,1-2H3
InChIKeySEWQNIFXCVDEON-UHFFFAOYSA-N
XLogP3.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 4-amino-2-oxo-1-phenyl-7-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
CID 169207093
methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 176819912
methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314
methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate
CID 169207047
methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate
CID 169207167
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153
methyl 4-amino-7-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207083
4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
CID 169207280
methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207179
methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207169
methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207148
methyl 4-amino-7-bromo-2-oxo-1-quinoxalin-6-ylquinoline-3-carboxylate
CID 169207373

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate (CID 169207180) is methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(OC(F)F)cc2n(-c2ccc(C(C)O)cc2)c1=O.
What is the InChIKey of methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate?
The InChIKey is SEWQNIFXCVDEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-10(25)11-3-5-12(6-4-11)24-15-9-13(29-20(21)22)7-8-14(15)17(23)16(18(24)26)19(27)28-2/h3-10,20,25H,23H2,1-2H3.
What are the key properties of methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate?
methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 404.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169207180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).