(6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate

C26H24ClNO3 — CID 54313312

IUPAC(6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate
SMILESCC(C)C(C=Cc1ccc(Cl)cc1)C(=O)OCc1cccc(C(=O)c2ccccc2)n1
InChIInChI=1S/C26H24ClNO3/c1-18(2)23(16-13-19-11-14-21(27)15-12-19)26(30)31-17-22-9-6-10-24(28-22)25(29)20-7-4-3-5-8-20/h3-16,18,23H,17H2,1-2H3
InChIKeySMKCEKCIERGCCX-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.99
Rot. Bonds8

About (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate

(6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate (PubChem CID 54313312) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Name(6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate
PubChem CID54313312
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name(6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate
SMILESCC(C)C(C=Cc1ccc(Cl)cc1)C(=O)OCc1cccc(C(=O)c2ccccc2)n1
InChIInChI=1S/C26H24ClNO3/c1-18(2)23(16-13-19-11-14-21(27)15-12-19)26(30)31-17-22-9-6-10-24(28-22)25(29)20-7-4-3-5-8-20/h3-16,18,23H,17H2,1-2H3
InChIKeySMKCEKCIERGCCX-UHFFFAOYSA-N
XLogP5.99
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate?
The IUPAC name of (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate (CID 54313312) is (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate?
The canonical SMILES for (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate is CC(C)C(C=Cc1ccc(Cl)cc1)C(=O)OCc1cccc(C(=O)c2ccccc2)n1.
What is the InChIKey of (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate?
The InChIKey is SMKCEKCIERGCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO3/c1-18(2)23(16-13-19-11-14-21(27)15-12-19)26(30)31-17-22-9-6-10-24(28-22)25(29)20-7-4-3-5-8-20/h3-16,18,23H,17H2,1-2H3.
What are the key properties of (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate?
(6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate has a molecular weight of 433.94 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzoyl-2-pyridinyl)methyl 4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 54313312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).