3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid

C15H12BrNO3 — CID 77022550

IUPAC3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1Oc1cncc(Br)c1
InChIInChI=1S/C15H12BrNO3/c1-10-6-11(3-5-15(18)19)2-4-14(10)20-13-7-12(16)8-17-9-13/h2-9H,1H3,(H,18,19)
InChIKeyUKXNMTBDSROSBB-UHFFFAOYSA-N
MW334.17 g/mol
LogP4.04
Rot. Bonds4

About 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid

3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid (PubChem CID 77022550) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid
PubChem CID77022550
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1Oc1cncc(Br)c1
InChIInChI=1S/C15H12BrNO3/c1-10-6-11(3-5-15(18)19)2-4-14(10)20-13-7-12(16)8-17-9-13/h2-9H,1H3,(H,18,19)
InChIKeyUKXNMTBDSROSBB-UHFFFAOYSA-N
XLogP4.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-[5-(5-bromo-2,3-difluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 107100669
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638498
(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638506
4-[(5-chloro-3-pyridinyl)oxy]-3-methylbenzaldehyde
CID 64601191
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
CID 77013893

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid (CID 77022550) is 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1Oc1cncc(Br)c1.
What is the InChIKey of 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is UKXNMTBDSROSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-10-6-11(3-5-15(18)19)2-4-14(10)20-13-7-12(16)8-17-9-13/h2-9H,1H3,(H,18,19).
What are the key properties of 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid?
3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 334.17 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77022550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).