ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane

C38H37BrCl2F2N2O6 — CID 159914569

IUPACethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane
SMILESC.C.[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)OCC)c2F)c1.[C-]#[N+]c1cc(Cl)cc(Oc2c(CC)ccc(CC(=O)OCC)c2F)c1
InChIInChI=1S/C19H17ClFNO3.C17H12BrClFNO3.2CH4/c1-4-12-6-7-13(8-17(23)24-5-2)18(21)19(12)25-16-10-14(20)9-15(11-16)22-3;1-3-23-15(22)6-10-4-5-14(18)17(16(10)20)24-13-8-11(19)7-12(9-13)21-2;;/h6-7,9-11H,4-5,8H2,1-2H3;4-5,7-9H,3,6H2,1H3;2*1H4
InChIKeyNXPQHKVOGSPRIW-UHFFFAOYSA-N
MW806.53 g/mol
LogP12.45
Rot. Bonds11

About ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane

ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane (PubChem CID 159914569) has the molecular formula C38H37BrCl2F2N2O6 and a molecular weight of 806.53 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane
PubChem CID159914569
Molecular FormulaC38H37BrCl2F2N2O6
Molecular Weight806.53 g/mol
Exact Mass804.12
IUPAC Nameethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane
SMILESC.C.[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)OCC)c2F)c1.[C-]#[N+]c1cc(Cl)cc(Oc2c(CC)ccc(CC(=O)OCC)c2F)c1
InChIInChI=1S/C19H17ClFNO3.C17H12BrClFNO3.2CH4/c1-4-12-6-7-13(8-17(23)24-5-2)18(21)19(12)25-16-10-14(20)9-15(11-16)22-3;1-3-23-15(22)6-10-4-5-14(18)17(16(10)20)24-13-8-11(19)7-12(9-13)21-2;;/h6-7,9-11H,4-5,8H2,1-2H3;4-5,7-9H,3,6H2,1H3;2*1H4
InChIKeyNXPQHKVOGSPRIW-UHFFFAOYSA-N
XLogP12.45
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.53
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane with MolForge

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Related Compounds

2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid
CID 58855810
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen
CID 161466596
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
CID 143122010
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 58820039
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 2-(2,5-dibromo-3,4-difluorophenyl)acetate
CID 121227988
ethyl 2-(5-chloro-2-fluoro-3-methylphenyl)acetate
CID 171028434
ethyl 2-(2,3-dibromo-5-chlorophenyl)acetate
CID 171033815
ethyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228349
ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]acetate;ethyl 2-[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate
CID 160637010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane?
The IUPAC name of ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane (CID 159914569) is ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane.
What is the SMILES notation for ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane?
The canonical SMILES for ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane is C.C.[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)OCC)c2F)c1.[C-]#[N+]c1cc(Cl)cc(Oc2c(CC)ccc(CC(=O)OCC)c2F)c1.
What is the InChIKey of ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane?
The InChIKey is NXPQHKVOGSPRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3.C17H12BrClFNO3.2CH4/c1-4-12-6-7-13(8-17(23)24-5-2)18(21)19(12)25-16-10-14(20)9-15(11-16)22-3;1-3-23-15(22)6-10-4-5-14(18)17(16(10)20)24-13-8-11(19)7-12(9-13)21-2;;/h6-7,9-11H,4-5,8H2,1-2H3;4-5,7-9H,3,6H2,1H3;2*1H4.
What are the key properties of ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane?
ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane has a molecular weight of 806.53 g/mol, XLogP of 12.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane is sourced from PubChem (CID 159914569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).