(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid

C14H13BrO3 — CID 11529664

IUPAC(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid
SMILESCOc1ccc2cc([C@H](C)C(=O)O)ccc2c1Br
InChIInChI=1S/C14H13BrO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyJZRWXNBIQCMXSU-QMMMGPOBSA-N
MW309.16 g/mol
LogP3.80
Rot. Bonds3

About (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid

(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid (PubChem CID 11529664) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid
PubChem CID11529664
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Name(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid
SMILESCOc1ccc2cc([C@H](C)C(=O)O)ccc2c1Br
InChIInChI=1S/C14H13BrO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyJZRWXNBIQCMXSU-QMMMGPOBSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid (CID 11529664) is (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid is COc1ccc2cc([C@H](C)C(=O)O)ccc2c1Br.
What is the InChIKey of (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid?
The InChIKey is JZRWXNBIQCMXSU-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid?
(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid has a molecular weight of 309.16 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 11529664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).