methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate

C14H14BrClO4 — CID 118720023

IUPACmethyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate
SMILESCOC(=O)CCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C14H14BrClO4/c1-19-13(18)4-2-3-9-7-12(17)10-5-8(16)6-11(15)14(10)20-9/h5-6,9H,2-4,7H2,1H3
InChIKeyNQIMRQHRRJQKRU-UHFFFAOYSA-N
MW361.62 g/mol
LogP3.78
Rot. Bonds4

About methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate

methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate (PubChem CID 118720023) has the molecular formula C14H14BrClO4 and a molecular weight of 361.62 g/mol. Its IUPAC name is methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate
PubChem CID118720023
Molecular FormulaC14H14BrClO4
Molecular Weight361.62 g/mol
Exact Mass359.98
IUPAC Namemethyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate
SMILESCOC(=O)CCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C14H14BrClO4/c1-19-13(18)4-2-3-9-7-12(17)10-5-8(16)6-11(15)14(10)20-9/h5-6,9H,2-4,7H2,1H3
InChIKeyNQIMRQHRRJQKRU-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate?
The IUPAC name of methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate (CID 118720023) is methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate.
What is the SMILES notation for methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate?
The canonical SMILES for methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate is COC(=O)CCCC1CC(=O)c2cc(Cl)cc(Br)c2O1.
What is the InChIKey of methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate?
The InChIKey is NQIMRQHRRJQKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClO4/c1-19-13(18)4-2-3-9-7-12(17)10-5-8(16)6-11(15)14(10)20-9/h5-6,9H,2-4,7H2,1H3.
What are the key properties of methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate?
methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate has a molecular weight of 361.62 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)butanoate is sourced from PubChem (CID 118720023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).