methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate

C29H26O4 — CID 53381696

IUPACmethyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(Cc2ccccc2)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C29H26O4/c1-19-14-16-23(17-15-19)28(30)27-24(18-21-10-6-4-7-11-21)33-20(2)25(29(31)32-3)26(27)22-12-8-5-9-13-22/h4-17,26H,18H2,1-3H3
InChIKeyYOOWULOPQLUAKW-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.94
Rot. Bonds6

About methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate

methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 53381696) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate
PubChem CID53381696
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Namemethyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(Cc2ccccc2)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C29H26O4/c1-19-14-16-23(17-15-19)28(30)27-24(18-21-10-6-4-7-11-21)33-20(2)25(29(31)32-3)26(27)22-12-8-5-9-13-22/h4-17,26H,18H2,1-3H3
InChIKeyYOOWULOPQLUAKW-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate (CID 53381696) is methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(Cc2ccccc2)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is YOOWULOPQLUAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4/c1-19-14-16-23(17-15-19)28(30)27-24(18-21-10-6-4-7-11-21)33-20(2)25(29(31)32-3)26(27)22-12-8-5-9-13-22/h4-17,26H,18H2,1-3H3.
What are the key properties of methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate?
methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-2-methyl-5-(4-methylbenzoyl)-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 53381696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).