N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C19H13BrClF2NO5 — CID 16613987

IUPACN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3cc(Cl)cc(Br)c3OC(F)F)ccc12
InChIInChI=1S/C19H13BrClF2NO5/c1-9-4-17(26)28-15-7-11(2-3-12(9)15)27-8-16(25)24-14-6-10(21)5-13(20)18(14)29-19(22)23/h2-7,19H,8H2,1H3,(H,24,25)
InChIKeyLWVIBDFZZOLWCK-UHFFFAOYSA-N
MW488.67 g/mol
LogP5.14
Rot. Bonds6

About N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 16613987) has the molecular formula C19H13BrClF2NO5 and a molecular weight of 488.67 g/mol. Its IUPAC name is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID16613987
Molecular FormulaC19H13BrClF2NO5
Molecular Weight488.67 g/mol
Exact Mass486.96
IUPAC NameN-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3cc(Cl)cc(Br)c3OC(F)F)ccc12
InChIInChI=1S/C19H13BrClF2NO5/c1-9-4-17(26)28-15-7-11(2-3-12(9)15)27-8-16(25)24-14-6-10(21)5-13(20)18(14)29-19(22)23/h2-7,19H,8H2,1H3,(H,24,25)
InChIKeyLWVIBDFZZOLWCK-UHFFFAOYSA-N
XLogP5.14
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 728654
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-propanoylphenoxy)acetamide
CID 16613998
N-(2-fluorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 863920
N-(4-iodophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1346536
2-(4-chlorophenoxy)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2675768
N-(2-tert-butylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 40597491
N-(2-ethoxyphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7935078
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 16572175
N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7936147
2-(4-methyl-2-oxochromen-7-yl)oxy-N-quinolin-8-ylacetamide
CID 1283385
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 16613987) is N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is Cc1cc(=O)oc2cc(OCC(=O)Nc3cc(Cl)cc(Br)c3OC(F)F)ccc12.
What is the InChIKey of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is LWVIBDFZZOLWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClF2NO5/c1-9-4-17(26)28-15-7-11(2-3-12(9)15)27-8-16(25)24-14-6-10(21)5-13(20)18(14)29-19(22)23/h2-7,19H,8H2,1H3,(H,24,25).
What are the key properties of N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 488.67 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 16613987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).