7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate

C20H29BrO4 — CID 172621078

IUPAC7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate
SMILESCC.COC(=O)C=C(C)C.Cc1cc(Br)cc2c1C(C)(C)CC(=O)O2
InChIInChI=1S/C12H13BrO2.C6H10O2.C2H6/c1-7-4-8(13)5-9-11(7)12(2,3)6-10(14)15-9;1-5(2)4-6(7)8-3;1-2/h4-5H,6H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyBVKPCZZSLKNAJI-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.50
Rot. Bonds1

About 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate

7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate (PubChem CID 172621078) has the molecular formula C20H29BrO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate
PubChem CID172621078
Molecular FormulaC20H29BrO4
Molecular Weight413.35 g/mol
Exact Mass412.12
IUPAC Name7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate
SMILESCC.COC(=O)C=C(C)C.Cc1cc(Br)cc2c1C(C)(C)CC(=O)O2
InChIInChI=1S/C12H13BrO2.C6H10O2.C2H6/c1-7-4-8(13)5-9-11(7)12(2,3)6-10(14)15-9;1-5(2)4-6(7)8-3;1-2/h4-5H,6H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyBVKPCZZSLKNAJI-UHFFFAOYSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

9-Bromo-benzo[c]chromen-6-one
CID 102428909
3-Bromo-6H-benzo[c]chromen-6-one
CID 118142622
8-Bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one
CID 141229900
8-Bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one
CID 141229921
8-Bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141229943
8-Bromo-3-butyl-4-fluorobenzo[c]chromen-6-one
CID 141230019
8-Bromo-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141230032
8-Bromo-4-fluoro-3-methylbenzo[c]chromen-6-one
CID 141230039
8-Bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one
CID 141230051
8-Bromo-4-fluoro-3-propylbenzo[c]chromen-6-one
CID 141230145
8-Bromo-4-fluoro-3-octylbenzo[c]chromen-6-one
CID 141230162
8-Bromo-3-ethyl-4-fluorobenzo[c]chromen-6-one
CID 141230193

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate?
The IUPAC name of 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate (CID 172621078) is 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate.
What is the SMILES notation for 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate?
The canonical SMILES for 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate is CC.COC(=O)C=C(C)C.Cc1cc(Br)cc2c1C(C)(C)CC(=O)O2.
What is the InChIKey of 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate?
The InChIKey is BVKPCZZSLKNAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2.C6H10O2.C2H6/c1-7-4-8(13)5-9-11(7)12(2,3)6-10(14)15-9;1-5(2)4-6(7)8-3;1-2/h4-5H,6H2,1-3H3;4H,1-3H3;1-2H3.
What are the key properties of 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate?
7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate has a molecular weight of 413.35 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate is sourced from PubChem (CID 172621078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).