3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid

C13H15BrO5 — CID 43622570

IUPAC3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCC1CCCO1
InChIInChI=1S/C13H15BrO5/c1-17-11-6-8(13(15)16)5-10(14)12(11)19-7-9-3-2-4-18-9/h5-6,9H,2-4,7H2,1H3,(H,15,16)
InChIKeySVEXAWKFENMTRX-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.71
Rot. Bonds5

About 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid

3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid (PubChem CID 43622570) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
PubChem CID43622570
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCC1CCCO1
InChIInChI=1S/C13H15BrO5/c1-17-11-6-8(13(15)16)5-10(14)12(11)19-7-9-3-2-4-18-9/h5-6,9H,2-4,7H2,1H3,(H,15,16)
InChIKeySVEXAWKFENMTRX-UHFFFAOYSA-N
XLogP2.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43622329
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43622408
2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
CID 43622743
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107738433
2-amino-4-methoxy-5-(oxolan-2-ylmethoxy)benzoic acid
CID 43380107
2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid
CID 124504405
(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 104666607
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
[3-bromo-5-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162786
2-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 60904754
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
CID 100669070

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid?
The IUPAC name of 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid (CID 43622570) is 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid is COc1cc(C(=O)O)cc(Br)c1OCC1CCCO1.
What is the InChIKey of 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid?
The InChIKey is SVEXAWKFENMTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-17-11-6-8(13(15)16)5-10(14)12(11)19-7-9-3-2-4-18-9/h5-6,9H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid?
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid has a molecular weight of 331.16 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 43622570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).