(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate

C22H21BrO5 — CID 3994960

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
SMILESCc1ccc2c(COC(=O)CCCOc3cccc(Br)c3)cc(=O)oc2c1C
InChIInChI=1S/C22H21BrO5/c1-14-8-9-19-16(11-21(25)28-22(19)15(14)2)13-27-20(24)7-4-10-26-18-6-3-5-17(23)12-18/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3
InChIKeyGHHMXTNHLCCHIO-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.07
Rot. Bonds7

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate (PubChem CID 3994960) has the molecular formula C22H21BrO5 and a molecular weight of 445.31 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
PubChem CID3994960
Molecular FormulaC22H21BrO5
Molecular Weight445.31 g/mol
Exact Mass444.06
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
SMILESCc1ccc2c(COC(=O)CCCOc3cccc(Br)c3)cc(=O)oc2c1C
InChIInChI=1S/C22H21BrO5/c1-14-8-9-19-16(11-21(25)28-22(19)15(14)2)13-27-20(24)7-4-10-26-18-6-3-5-17(23)12-18/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3
InChIKeyGHHMXTNHLCCHIO-UHFFFAOYSA-N
XLogP5.07
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate
CID 5036747
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4666775
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800330
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8913913
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate (CID 3994960) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate is Cc1ccc2c(COC(=O)CCCOc3cccc(Br)c3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate?
The InChIKey is GHHMXTNHLCCHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO5/c1-14-8-9-19-16(11-21(25)28-22(19)15(14)2)13-27-20(24)7-4-10-26-18-6-3-5-17(23)12-18/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate has a molecular weight of 445.31 g/mol, XLogP of 5.07, 7 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 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 3994960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).