(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate

C20H16BrFO5 — CID 29394573

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
SMILESCc1ccc2c(COC(=O)COc3ccc(Br)cc3F)cc(=O)oc2c1C
InChIInChI=1S/C20H16BrFO5/c1-11-3-5-15-13(7-18(23)27-20(15)12(11)2)9-26-19(24)10-25-17-6-4-14(21)8-16(17)22/h3-8H,9-10H2,1-2H3
InChIKeyYTQNCCDAZZEWSQ-UHFFFAOYSA-N
MW435.25 g/mol
LogP4.43
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate (PubChem CID 29394573) has the molecular formula C20H16BrFO5 and a molecular weight of 435.25 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
PubChem CID29394573
Molecular FormulaC20H16BrFO5
Molecular Weight435.25 g/mol
Exact Mass434.02
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
SMILESCc1ccc2c(COC(=O)COc3ccc(Br)cc3F)cc(=O)oc2c1C
InChIInChI=1S/C20H16BrFO5/c1-11-3-5-15-13(7-18(23)27-20(15)12(11)2)9-26-19(24)10-25-17-6-4-14(21)8-16(17)22/h3-8H,9-10H2,1-2H3
InChIKeyYTQNCCDAZZEWSQ-UHFFFAOYSA-N
XLogP4.43
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
CID 3994960
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
propyl 2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetate
CID 2271747
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8913913
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662659
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate (CID 29394573) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate is Cc1ccc2c(COC(=O)COc3ccc(Br)cc3F)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The InChIKey is YTQNCCDAZZEWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFO5/c1-11-3-5-15-13(7-18(23)27-20(15)12(11)2)9-26-19(24)10-25-17-6-4-14(21)8-16(17)22/h3-8H,9-10H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate has a molecular weight of 435.25 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate is sourced from PubChem (CID 29394573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).