methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate

C29H25NO4 — CID 16738913

IUPACmethyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate
SMILESCOC(=O)CN1C=C(C(=O)c2ccccc2)C(c2ccccc2C)C(C(=O)c2ccccc2)=C1
InChIInChI=1S/C29H25NO4/c1-20-11-9-10-16-23(20)27-24(28(32)21-12-5-3-6-13-21)17-30(19-26(31)34-2)18-25(27)29(33)22-14-7-4-8-15-22/h3-18,27H,19H2,1-2H3
InChIKeyYERWETIEZCZGQB-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.10
Rot. Bonds7

About methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate

methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate (PubChem CID 16738913) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate
PubChem CID16738913
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Namemethyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate
SMILESCOC(=O)CN1C=C(C(=O)c2ccccc2)C(c2ccccc2C)C(C(=O)c2ccccc2)=C1
InChIInChI=1S/C29H25NO4/c1-20-11-9-10-16-23(20)27-24(28(32)21-12-5-3-6-13-21)17-30(19-26(31)34-2)18-25(27)29(33)22-14-7-4-8-15-22/h3-18,27H,19H2,1-2H3
InChIKeyYERWETIEZCZGQB-UHFFFAOYSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate?
The IUPAC name of methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate (CID 16738913) is methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate?
The canonical SMILES for methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate is COC(=O)CN1C=C(C(=O)c2ccccc2)C(c2ccccc2C)C(C(=O)c2ccccc2)=C1.
What is the InChIKey of methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate?
The InChIKey is YERWETIEZCZGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-20-11-9-10-16-23(20)27-24(28(32)21-12-5-3-6-13-21)17-30(19-26(31)34-2)18-25(27)29(33)22-14-7-4-8-15-22/h3-18,27H,19H2,1-2H3.
What are the key properties of methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate?
methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate has a molecular weight of 451.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate is sourced from PubChem (CID 16738913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).