bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate

C17H12Cl2F2N2O7 — CID 15766844

IUPACbis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate
SMILESCOC(=O)Nc1cc(OC(=O)Oc2cc(NC(=O)OC)c(F)cc2Cl)c(Cl)cc1F
InChIInChI=1S/C17H12Cl2F2N2O7/c1-27-15(24)22-11-5-13(7(18)3-9(11)20)29-17(26)30-14-6-12(23-16(25)28-2)10(21)4-8(14)19/h3-6H,1-2H3,(H,22,24)(H,23,25)
InChIKeyHMEUHTWBCOCYFA-UHFFFAOYSA-N
MW465.19 g/mol
LogP5.21
Rot. Bonds4

About bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate

bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate (PubChem CID 15766844) has the molecular formula C17H12Cl2F2N2O7 and a molecular weight of 465.19 g/mol. Its IUPAC name is bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate.

Molecular Properties

Compound Namebis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate
PubChem CID15766844
Molecular FormulaC17H12Cl2F2N2O7
Molecular Weight465.19 g/mol
Exact Mass464.00
IUPAC Namebis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate
SMILESCOC(=O)Nc1cc(OC(=O)Oc2cc(NC(=O)OC)c(F)cc2Cl)c(Cl)cc1F
InChIInChI=1S/C17H12Cl2F2N2O7/c1-27-15(24)22-11-5-13(7(18)3-9(11)20)29-17(26)30-14-6-12(23-16(25)28-2)10(21)4-8(14)19/h3-6H,1-2H3,(H,22,24)(H,23,25)
InChIKeyHMEUHTWBCOCYFA-UHFFFAOYSA-N
XLogP5.21
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.19
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
(5-bromo-2-chloro-4-fluorophenyl) methyl carbonate
CID 54379718
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
methyl N-[2-fluoro-4-methyl-5-(trifluoromethoxy)phenyl]carbamate
CID 164584342
methyl N-(2-chloro-4-fluorophenyl)carbamate
CID 115579852
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate
CID 21247440
phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 18615647
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787
ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate
CID 139638488
methyl N-(4-chloro-2-fluoro-3-methylphenyl)carbamate
CID 175755626
methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416

Frequently Asked Questions

What is the IUPAC name of bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate?
The IUPAC name of bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate (CID 15766844) is bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate.
What is the SMILES notation for bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate?
The canonical SMILES for bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate is COC(=O)Nc1cc(OC(=O)Oc2cc(NC(=O)OC)c(F)cc2Cl)c(Cl)cc1F.
What is the InChIKey of bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate?
The InChIKey is HMEUHTWBCOCYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N2O7/c1-27-15(24)22-11-5-13(7(18)3-9(11)20)29-17(26)30-14-6-12(23-16(25)28-2)10(21)4-8(14)19/h3-6H,1-2H3,(H,22,24)(H,23,25).
What are the key properties of bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate?
bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate has a molecular weight of 465.19 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate is sourced from PubChem (CID 15766844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).