methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate

C15H19BrO3 — CID 55248272

IUPACmethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate
SMILESCCC(C(=O)OC)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C15H19BrO3/c1-3-13(14(17)19-2)15(18)7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,13,18H,3,6-7,9H2,1-2H3
InChIKeyMQVRTROROKBSPK-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.87
Rot. Bonds3

About methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate

methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate (PubChem CID 55248272) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate
PubChem CID55248272
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate
SMILESCCC(C(=O)OC)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C15H19BrO3/c1-3-13(14(17)19-2)15(18)7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,13,18H,3,6-7,9H2,1-2H3
InChIKeyMQVRTROROKBSPK-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate?
The IUPAC name of methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate (CID 55248272) is methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate.
What is the SMILES notation for methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate?
The canonical SMILES for methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate is CCC(C(=O)OC)C1(O)CCc2cc(Br)ccc2C1.
What is the InChIKey of methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate?
The InChIKey is MQVRTROROKBSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-3-13(14(17)19-2)15(18)7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,13,18H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate?
methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate has a molecular weight of 327.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)butanoate is sourced from PubChem (CID 55248272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).