3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid

C13H10BrNO3 — CID 63050770

IUPAC3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCc2ccncc2)c(Br)c1
InChIInChI=1S/C13H10BrNO3/c14-11-7-10(13(16)17)1-2-12(11)18-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKeyNGIXJCVIIDLGOD-UHFFFAOYSA-N
MW308.13 g/mol
LogP3.12
Rot. Bonds4

About 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid

3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid (PubChem CID 63050770) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
PubChem CID63050770
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCc2ccncc2)c(Br)c1
InChIInChI=1S/C13H10BrNO3/c14-11-7-10(13(16)17)1-2-12(11)18-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKeyNGIXJCVIIDLGOD-UHFFFAOYSA-N
XLogP3.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 79706770
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502
3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
CID 61317924
4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
CID 17158211
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid (CID 63050770) is 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid is O=C(O)c1ccc(OCc2ccncc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid?
The InChIKey is NGIXJCVIIDLGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c14-11-7-10(13(16)17)1-2-12(11)18-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17).
What are the key properties of 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid?
3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid has a molecular weight of 308.13 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 63050770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).