ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate

C19H18FNO4 — CID 72710938

IUPACethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1cccc(F)c1
InChIInChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)9-8-16-7-4-10-21(16)13-14-5-3-6-15(20)11-14/h3-12,23H,2,13H2,1H3/b9-8+,18-12-
InChIKeyLXDRFCZZOZZNBR-CGXKGLEISA-N
MW343.35 g/mol
LogP3.26
Rot. Bonds7

About ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate

ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (PubChem CID 72710938) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
PubChem CID72710938
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Nameethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1cccc(F)c1
InChIInChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)9-8-16-7-4-10-21(16)13-14-5-3-6-15(20)11-14/h3-12,23H,2,13H2,1H3/b9-8+,18-12-
InChIKeyLXDRFCZZOZZNBR-CGXKGLEISA-N
XLogP3.26
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (CID 72710938) is ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1cccc(F)c1.
What is the InChIKey of ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is LXDRFCZZOZZNBR-CGXKGLEISA-N. The full InChI is InChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)9-8-16-7-4-10-21(16)13-14-5-3-6-15(20)11-14/h3-12,23H,2,13H2,1H3/b9-8+,18-12-.
What are the key properties of ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate has a molecular weight of 343.35 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 72710938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).