(2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C17H15BrClNO4 — CID 76870012

IUPAC(2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(C=CC(=O)Oc2cccnc2Br)cc(Cl)c1OC
InChIInChI=1S/C17H15BrClNO4/c1-3-23-14-10-11(9-12(19)16(14)22-2)6-7-15(21)24-13-5-4-8-20-17(13)18/h4-10H,3H2,1-2H3
InChIKeyHNEUSWPCRBUMSS-UHFFFAOYSA-N
MW412.67 g/mol
LogP4.52
Rot. Bonds6

About (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

(2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 76870012) has the molecular formula C17H15BrClNO4 and a molecular weight of 412.67 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID76870012
Molecular FormulaC17H15BrClNO4
Molecular Weight412.67 g/mol
Exact Mass410.99
IUPAC Name(2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(C=CC(=O)Oc2cccnc2Br)cc(Cl)c1OC
InChIInChI=1S/C17H15BrClNO4/c1-3-23-14-10-11(9-12(19)16(14)22-2)6-7-15(21)24-13-5-4-8-20-17(13)18/h4-10H,3H2,1-2H3
InChIKeyHNEUSWPCRBUMSS-UHFFFAOYSA-N
XLogP4.52
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-quinolin-5-ylprop-2-enamide
CID 26888396
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-N-(3-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 76870012) is (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(C=CC(=O)Oc2cccnc2Br)cc(Cl)c1OC.
What is the InChIKey of (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is HNEUSWPCRBUMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO4/c1-3-23-14-10-11(9-12(19)16(14)22-2)6-7-15(21)24-13-5-4-8-20-17(13)18/h4-10H,3H2,1-2H3.
What are the key properties of (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
(2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 412.67 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 76870012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).