methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate

C30H31Br2NO7 — CID 159372045

IUPACmethyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate
SMILESCOC(=O)CCCCc1cc2cc(Br)ccc2c(=O)[nH]1.COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)o1
InChIInChI=1S/C15H16BrNO3.C15H15BrO4/c1-20-14(18)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(19)17-12;1-19-14(17)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(18)20-12/h6-9H,2-5H2,1H3,(H,17,19);6-9H,2-5H2,1H3
InChIKeyLJWDPRSDPQOEGO-UHFFFAOYSA-N
MW677.39 g/mol
LogP6.62
Rot. Bonds10

About methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate

methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate (PubChem CID 159372045) has the molecular formula C30H31Br2NO7 and a molecular weight of 677.39 g/mol. Its IUPAC name is methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate
PubChem CID159372045
Molecular FormulaC30H31Br2NO7
Molecular Weight677.39 g/mol
Exact Mass675.05
IUPAC Namemethyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate
SMILESCOC(=O)CCCCc1cc2cc(Br)ccc2c(=O)[nH]1.COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)o1
InChIInChI=1S/C15H16BrNO3.C15H15BrO4/c1-20-14(18)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(19)17-12;1-19-14(17)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(18)20-12/h6-9H,2-5H2,1H3,(H,17,19);6-9H,2-5H2,1H3
InChIKeyLJWDPRSDPQOEGO-UHFFFAOYSA-N
XLogP6.62
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.39
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid
CID 178029475
methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate
CID 118558145
6-methoxy-3-pentyl-2H-isoquinolin-1-one
CID 67872483
methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
CID 3803342
methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate
CID 169087846
methyl 2-(7-bromo-2-oxo-1H-quinolin-3-yl)acetate
CID 68757437
methyl 3-(2-benzofuran-1-yl)propanoate
CID 71364594
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate
CID 10735941
methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate
CID 156580887
methyl 3-(6-bromonaphthalen-2-yl)oxypropanoate
CID 28879850
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate?
The IUPAC name of methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate (CID 159372045) is methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate.
What is the SMILES notation for methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate?
The canonical SMILES for methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate is COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)[nH]1.COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)o1.
What is the InChIKey of methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate?
The InChIKey is LJWDPRSDPQOEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3.C15H15BrO4/c1-20-14(18)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(19)17-12;1-19-14(17)5-3-2-4-12-9-10-8-11(16)6-7-13(10)15(18)20-12/h6-9H,2-5H2,1H3,(H,17,19);6-9H,2-5H2,1H3.
What are the key properties of methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate?
methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate has a molecular weight of 677.39 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate is sourced from PubChem (CID 159372045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).