[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate

C28H23ClF2N2O6 — CID 70024621

IUPAC[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cn(Cc2c(F)cccc2F)c2ccc(Oc3ccc(C(=O)NC)cc3)c(CCl)c2c1=O
InChIInChI=1S/C28H23ClF2N2O6/c1-3-37-28(36)39-24-15-33(14-19-20(30)5-4-6-21(19)31)22-11-12-23(18(13-29)25(22)26(24)34)38-17-9-7-16(8-10-17)27(35)32-2/h4-12,15H,3,13-14H2,1-2H3,(H,32,35)
InChIKeyYUICTBYLVFLIEI-UHFFFAOYSA-N
MW556.95 g/mol
LogP5.75
Rot. Bonds8

About [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate

[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate (PubChem CID 70024621) has the molecular formula C28H23ClF2N2O6 and a molecular weight of 556.95 g/mol. Its IUPAC name is [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate
PubChem CID70024621
Molecular FormulaC28H23ClF2N2O6
Molecular Weight556.95 g/mol
Exact Mass556.12
IUPAC Name[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cn(Cc2c(F)cccc2F)c2ccc(Oc3ccc(C(=O)NC)cc3)c(CCl)c2c1=O
InChIInChI=1S/C28H23ClF2N2O6/c1-3-37-28(36)39-24-15-33(14-19-20(30)5-4-6-21(19)31)22-11-12-23(18(13-29)25(22)26(24)34)38-17-9-7-16(8-10-17)27(35)32-2/h4-12,15H,3,13-14H2,1-2H3,(H,32,35)
InChIKeyYUICTBYLVFLIEI-UHFFFAOYSA-N
XLogP5.75
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.95
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-hydroxy-4-oxoquinolin-6-yl]oxyphenyl]acetamide
CID 142163125
ethyl [1-ethyl-3-[2-(methylamino)ethyl]indol-4-yl] carbonate
CID 162733967
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
4-fluoro-N-methyl-1-[(4-propanoylphenyl)methyl]indole-3-carboxamide
CID 158714807
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931048
N-cycloheptyl-4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]indole-3-carboxamide
CID 121482780
3-amino-4-(4-ethoxyphenoxy)-N-methylbenzamide
CID 82992417
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260

Frequently Asked Questions

What is the IUPAC name of [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate?
The IUPAC name of [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate (CID 70024621) is [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate.
What is the SMILES notation for [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate?
The canonical SMILES for [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate is CCOC(=O)Oc1cn(Cc2c(F)cccc2F)c2ccc(Oc3ccc(C(=O)NC)cc3)c(CCl)c2c1=O.
What is the InChIKey of [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate?
The InChIKey is YUICTBYLVFLIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N2O6/c1-3-37-28(36)39-24-15-33(14-19-20(30)5-4-6-21(19)31)22-11-12-23(18(13-29)25(22)26(24)34)38-17-9-7-16(8-10-17)27(35)32-2/h4-12,15H,3,13-14H2,1-2H3,(H,32,35).
What are the key properties of [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate?
[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate has a molecular weight of 556.95 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-6-[4-(methylcarbamoyl)phenoxy]-4-oxoquinolin-3-yl] ethyl carbonate is sourced from PubChem (CID 70024621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).