N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

C28H27NO3 — CID 15990734

IUPACN-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCCCCN(Cc1ccccc1)C(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1
InChIInChI=1S/C28H27NO3/c1-3-4-18-29(19-21-10-6-5-7-11-21)27(30)26-25(22-16-14-20(2)15-17-22)23-12-8-9-13-24(23)28(31)32-26/h5-17H,3-4,18-19H2,1-2H3
InChIKeyABBJUNJDCWVEDW-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.21
Rot. Bonds7

About N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 15990734) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID15990734
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC NameN-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCCCCN(Cc1ccccc1)C(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1
InChIInChI=1S/C28H27NO3/c1-3-4-18-29(19-21-10-6-5-7-11-21)27(30)26-25(22-16-14-20(2)15-17-22)23-12-8-9-13-24(23)28(31)32-26/h5-17H,3-4,18-19H2,1-2H3
InChIKeyABBJUNJDCWVEDW-UHFFFAOYSA-N
XLogP6.21
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 15990734) is N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is CCCCN(Cc1ccccc1)C(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1.
What is the InChIKey of N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is ABBJUNJDCWVEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-3-4-18-29(19-21-10-6-5-7-11-21)27(30)26-25(22-16-14-20(2)15-17-22)23-12-8-9-13-24(23)28(31)32-26/h5-17H,3-4,18-19H2,1-2H3.
What are the key properties of N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 15990734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).