6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine

C19H21BrClNO — CID 58452814

IUPAC6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine
SMILESCOc1nc(/C(=C/CBr)c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C19H21BrClNO/c1-19(2,3)14-7-5-13(6-8-14)15(11-12-20)17-10-9-16(21)18(22-17)23-4/h5-11H,12H2,1-4H3/b15-11+
InChIKeyBUPNAFUQOFCIGM-RVDMUPIBSA-N
MW394.74 g/mol
LogP5.87
Rot. Bonds4

About 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine

6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine (PubChem CID 58452814) has the molecular formula C19H21BrClNO and a molecular weight of 394.74 g/mol. Its IUPAC name is 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine.

Molecular Properties

Compound Name6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine
PubChem CID58452814
Molecular FormulaC19H21BrClNO
Molecular Weight394.74 g/mol
Exact Mass393.05
IUPAC Name6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine
SMILESCOc1nc(/C(=C/CBr)c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C19H21BrClNO/c1-19(2,3)14-7-5-13(6-8-14)15(11-12-20)17-10-9-16(21)18(22-17)23-4/h5-11H,12H2,1-4H3/b15-11+
InChIKeyBUPNAFUQOFCIGM-RVDMUPIBSA-N
XLogP5.87
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.74
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one
CID 67401025
(5R)-5-[(Z)-2-(4-tert-butylphenyl)-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67399197
(5-chloro-6-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone
CID 67398819
(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67398498
(5-chloro-6-methoxy-2-pyridinyl)-(4-methoxyphenyl)methanone
CID 58452562
3-chloro-6-[(E)-2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxypyridine
CID 67401232
(5R)-5-[2-(4-tert-butylphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67396302
[3-bromo-1-(4-tert-butylphenyl)prop-1-enoxy]-dimethylsilane
CID 173251143
[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-(5-chloro-6-methoxy-2-pyridinyl)methanone
CID 67398382
(5R)-5-[(E)-2-(5-chloro-6-methoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one
CID 67395942
tert-butyl (2R)-2-[2-(4-tert-butylphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]-5-oxopyrrolidine-1-carboxylate
CID 123656564
3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine
CID 77278403

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine?
The IUPAC name of 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine (CID 58452814) is 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine.
What is the SMILES notation for 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine?
The canonical SMILES for 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine is COc1nc(/C(=C/CBr)c2ccc(C(C)(C)C)cc2)ccc1Cl.
What is the InChIKey of 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine?
The InChIKey is BUPNAFUQOFCIGM-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H21BrClNO/c1-19(2,3)14-7-5-13(6-8-14)15(11-12-20)17-10-9-16(21)18(22-17)23-4/h5-11H,12H2,1-4H3/b15-11+.
What are the key properties of 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine?
6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine has a molecular weight of 394.74 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine is sourced from PubChem (CID 58452814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).