tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate

C29H32N2O4 — CID 135066552

IUPACtert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate
SMILESCOc1ccc(N2C(=O)N(Cc3ccccc3)C[C@H]2Cc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)35-27(32)23-12-10-21(11-13-23)18-25-20-30(19-22-8-6-5-7-9-22)28(33)31(25)24-14-16-26(34-4)17-15-24/h5-17,25H,18-20H2,1-4H3/t25-/m1/s1
InChIKeyDYNMHBFXFQBTMI-RUZDIDTESA-N
MW472.59 g/mol
LogP5.70
Rot. Bonds7

About tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate

tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate (PubChem CID 135066552) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate
PubChem CID135066552
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nametert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate
SMILESCOc1ccc(N2C(=O)N(Cc3ccccc3)C[C@H]2Cc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)35-27(32)23-12-10-21(11-13-23)18-25-20-30(19-22-8-6-5-7-9-22)28(33)31(25)24-14-16-26(34-4)17-15-24/h5-17,25H,18-20H2,1-4H3/t25-/m1/s1
InChIKeyDYNMHBFXFQBTMI-RUZDIDTESA-N
XLogP5.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate (CID 135066552) is tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate is COc1ccc(N2C(=O)N(Cc3ccccc3)C[C@H]2Cc2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate?
The InChIKey is DYNMHBFXFQBTMI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32N2O4/c1-29(2,3)35-27(32)23-12-10-21(11-13-23)18-25-20-30(19-22-8-6-5-7-9-22)28(33)31(25)24-14-16-26(34-4)17-15-24/h5-17,25H,18-20H2,1-4H3/t25-/m1/s1.
What are the key properties of tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate?
tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate has a molecular weight of 472.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4R)-1-benzyl-3-(4-methoxyphenyl)-2-oxoimidazolidin-4-yl]methyl]benzoate is sourced from PubChem (CID 135066552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).