ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate

C28H25NO4 — CID 135026240

IUPACethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC=C(C(=O)c2ccccc2C(=O)Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H25NO4/c1-2-33-28(32)26-25(20-13-7-4-8-14-20)23(18-29-26)27(31)22-16-10-9-15-21(22)24(30)17-19-11-5-3-6-12-19/h3-16,18,25-26,29H,2,17H2,1H3
InChIKeySGKYCDPKWCVRJV-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.50
Rot. Bonds8

About ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate

ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 135026240) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
PubChem CID135026240
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Nameethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC=C(C(=O)c2ccccc2C(=O)Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H25NO4/c1-2-33-28(32)26-25(20-13-7-4-8-14-20)23(18-29-26)27(31)22-16-10-9-15-21(22)24(30)17-19-11-5-3-6-12-19/h3-16,18,25-26,29H,2,17H2,1H3
InChIKeySGKYCDPKWCVRJV-UHFFFAOYSA-N
XLogP4.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate (CID 135026240) is ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate is CCOC(=O)C1NC=C(C(=O)c2ccccc2C(=O)Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is SGKYCDPKWCVRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-2-33-28(32)26-25(20-13-7-4-8-14-20)23(18-29-26)27(31)22-16-10-9-15-21(22)24(30)17-19-11-5-3-6-12-19/h3-16,18,25-26,29H,2,17H2,1H3.
What are the key properties of ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135026240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).