tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate

C31H32N2O5 — CID 135307061

IUPACtert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc3c(c2)C(=O)NC3)=C(c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C31H32N2O5/c1-31(2,3)38-30(35)33-17-24(20-37-26-14-11-23-16-32-29(34)27(23)15-26)28(18-33)22-9-12-25(13-10-22)36-19-21-7-5-4-6-8-21/h4-15H,16-20H2,1-3H3,(H,32,34)
InChIKeyORVCRMIOGHANFN-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 135307061) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID135307061
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Nametert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc3c(c2)C(=O)NC3)=C(c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C31H32N2O5/c1-31(2,3)38-30(35)33-17-24(20-37-26-14-11-23-16-32-29(34)27(23)15-26)28(18-33)22-9-12-25(13-10-22)36-19-21-7-5-4-6-8-21/h4-15H,16-20H2,1-3H3,(H,32,34)
InChIKeyORVCRMIOGHANFN-UHFFFAOYSA-N
XLogP5.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate (CID 135307061) is tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2ccc3c(c2)C(=O)NC3)=C(c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ORVCRMIOGHANFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-31(2,3)38-30(35)33-17-24(20-37-26-14-11-23-16-32-29(34)27(23)15-26)28(18-33)22-9-12-25(13-10-22)36-19-21-7-5-4-6-8-21/h4-15H,16-20H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-4-(4-phenylmethoxyphenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 135307061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).