ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate

C26H22FNO5 — CID 118733588

IUPACethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1
InChIInChI=1S/C26H22FNO5/c1-2-33-26(32)24(30)15-23(29)13-12-22-14-20(25(31)19-8-10-21(27)11-9-19)17-28(22)16-18-6-4-3-5-7-18/h3-15,17,30H,2,16H2,1H3/b13-12+,24-15-
InChIKeySLMSCVSOOLFHGL-MWIIGANGSA-N
MW447.46 g/mol
LogP4.49
Rot. Bonds9

About ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate

ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (PubChem CID 118733588) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
PubChem CID118733588
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Nameethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1
InChIInChI=1S/C26H22FNO5/c1-2-33-26(32)24(30)15-23(29)13-12-22-14-20(25(31)19-8-10-21(27)11-9-19)17-28(22)16-18-6-4-3-5-7-18/h3-15,17,30H,2,16H2,1H3/b13-12+,24-15-
InChIKeySLMSCVSOOLFHGL-MWIIGANGSA-N
XLogP4.49
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (CID 118733588) is ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is SLMSCVSOOLFHGL-MWIIGANGSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-2-33-26(32)24(30)15-23(29)13-12-22-14-20(25(31)19-8-10-21(27)11-9-19)17-28(22)16-18-6-4-3-5-7-18/h3-15,17,30H,2,16H2,1H3/b13-12+,24-15-.
What are the key properties of ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate has a molecular weight of 447.46 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5E)-6-[1-benzyl-4-(4-fluorobenzoyl)pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 118733588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).