(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid

C16H14BrNO3 — CID 104799304

IUPAC(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(OCc2cncc(Br)c2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H14BrNO3/c1-11-2-4-15(13(6-11)3-5-16(19)20)21-10-12-7-14(17)9-18-8-12/h2-9H,10H2,1H3,(H,19,20)/b5-3+
InChIKeyFYHDVHGYYKLEKX-HWKANZROSA-N
MW348.20 g/mol
LogP3.83
Rot. Bonds5

About (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid

(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid (PubChem CID 104799304) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid
PubChem CID104799304
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(OCc2cncc(Br)c2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H14BrNO3/c1-11-2-4-15(13(6-11)3-5-16(19)20)21-10-12-7-14(17)9-18-8-12/h2-9H,10H2,1H3,(H,19,20)/b5-3+
InChIKeyFYHDVHGYYKLEKX-HWKANZROSA-N
XLogP3.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.83
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-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
CID 104795963
3-bromo-5-[(2,4-dimethylphenoxy)methyl]pyridine
CID 115580431
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011370
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(1S)-1-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]ethanol
CID 104798701
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid (CID 104799304) is (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid is Cc1ccc(OCc2cncc(Br)c2)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid?
The InChIKey is FYHDVHGYYKLEKX-HWKANZROSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-11-2-4-15(13(6-11)3-5-16(19)20)21-10-12-7-14(17)9-18-8-12/h2-9H,10H2,1H3,(H,19,20)/b5-3+.
What are the key properties of (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid?
(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid has a molecular weight of 348.20 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 104799304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).