(2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate

C16H14BrNO3 — CID 60581600

IUPAC(2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1/C=C/C(=O)Oc1cccnc1Br
InChIInChI=1S/C16H14BrNO3/c1-11-5-7-13(20-2)12(10-11)6-8-15(19)21-14-4-3-9-18-16(14)17/h3-10H,1-2H3/b8-6+
InChIKeyOJFIBMNGVSIFDP-SOFGYWHQSA-N
MW348.20 g/mol
LogP3.78
Rot. Bonds4

About (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate

(2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate (PubChem CID 60581600) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
PubChem CID60581600
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name(2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1/C=C/C(=O)Oc1cccnc1Br
InChIInChI=1S/C16H14BrNO3/c1-11-5-7-13(20-2)12(10-11)6-8-15(19)21-14-4-3-9-18-16(14)17/h3-10H,1-2H3/b8-6+
InChIKeyOJFIBMNGVSIFDP-SOFGYWHQSA-N
XLogP3.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
(4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 7669445
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444606
(2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 75268363
(2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 76870012
[4-(ethylcarbamoyl)phenyl] (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 86960889
pyridin-3-yl 3-(2-methoxyphenyl)prop-2-enoate
CID 4990417
(2,6-dimethylphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 734263
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
3-(2-methoxy-5-methylphenyl)-N-pyridin-3-ylsulfonylprop-2-enamide
CID 71894427
(E)-3-(2-methoxy-5-methylphenyl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 9224174

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The IUPAC name of (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate (CID 60581600) is (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The canonical SMILES for (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate is COc1ccc(C)cc1/C=C/C(=O)Oc1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The InChIKey is OJFIBMNGVSIFDP-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-11-5-7-13(20-2)12(10-11)6-8-15(19)21-14-4-3-9-18-16(14)17/h3-10H,1-2H3/b8-6+.
What are the key properties of (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
(2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate has a molecular weight of 348.20 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate is sourced from PubChem (CID 60581600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).