benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate

C27H23NO6 — CID 56682839

IUPACbenzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
SMILESO=C(OC1=CC(=O)N(C(=O)OCc2ccccc2)C1COCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H23NO6/c29-25-16-24(34-26(30)22-14-8-3-9-15-22)23(19-32-17-20-10-4-1-5-11-20)28(25)27(31)33-18-21-12-6-2-7-13-21/h1-16,23H,17-19H2
InChIKeyYPSLHUJKJMWSPM-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.49
Rot. Bonds8

About benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate

benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate (PubChem CID 56682839) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
PubChem CID56682839
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Namebenzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
SMILESO=C(OC1=CC(=O)N(C(=O)OCc2ccccc2)C1COCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H23NO6/c29-25-16-24(34-26(30)22-14-8-3-9-15-22)23(19-32-17-20-10-4-1-5-11-20)28(25)27(31)33-18-21-12-6-2-7-13-21/h1-16,23H,17-19H2
InChIKeyYPSLHUJKJMWSPM-UHFFFAOYSA-N
XLogP4.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate (CID 56682839) is benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate is O=C(OC1=CC(=O)N(C(=O)OCc2ccccc2)C1COCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The InChIKey is YPSLHUJKJMWSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c29-25-16-24(34-26(30)22-14-8-3-9-15-22)23(19-32-17-20-10-4-1-5-11-20)28(25)27(31)33-18-21-12-6-2-7-13-21/h1-16,23H,17-19H2.
What are the key properties of benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-benzoyloxy-5-oxo-2-(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 56682839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).