2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate

C30H32N2O4 — CID 143898940

IUPAC2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate
SMILESCCC(C)(C)OC(=O)COc1ccc2nc(C)n(C(c3ccccc3)c3ccccc3C)c(=O)c2c1
InChIInChI=1S/C30H32N2O4/c1-6-30(4,5)36-27(33)19-35-23-16-17-26-25(18-23)29(34)32(21(3)31-26)28(22-13-8-7-9-14-22)24-15-11-10-12-20(24)2/h7-18,28H,6,19H2,1-5H3
InChIKeyFEPJXJREZBSUDG-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.76
Rot. Bonds8

About 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate

2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate (PubChem CID 143898940) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate
PubChem CID143898940
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate
SMILESCCC(C)(C)OC(=O)COc1ccc2nc(C)n(C(c3ccccc3)c3ccccc3C)c(=O)c2c1
InChIInChI=1S/C30H32N2O4/c1-6-30(4,5)36-27(33)19-35-23-16-17-26-25(18-23)29(34)32(21(3)31-26)28(22-13-8-7-9-14-22)24-15-11-10-12-20(24)2/h7-18,28H,6,19H2,1-5H3
InChIKeyFEPJXJREZBSUDG-UHFFFAOYSA-N
XLogP5.76
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate?
The IUPAC name of 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate (CID 143898940) is 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate.
What is the SMILES notation for 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate?
The canonical SMILES for 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate is CCC(C)(C)OC(=O)COc1ccc2nc(C)n(C(c3ccccc3)c3ccccc3C)c(=O)c2c1.
What is the InChIKey of 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate?
The InChIKey is FEPJXJREZBSUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-6-30(4,5)36-27(33)19-35-23-16-17-26-25(18-23)29(34)32(21(3)31-26)28(22-13-8-7-9-14-22)24-15-11-10-12-20(24)2/h7-18,28H,6,19H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate?
2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate has a molecular weight of 484.60 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-[2-methyl-3-[(2-methylphenyl)-phenylmethyl]-4-oxoquinazolin-6-yl]oxyacetate is sourced from PubChem (CID 143898940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).