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

C19H17F2NO4 — CID 72711158

IUPACethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO4/c1-2-26-19(25)18(24)11-15(23)7-6-14-4-3-9-22(14)12-13-5-8-16(20)17(21)10-13/h3-11,24H,2,12H2,1H3/b7-6+,18-11-
InChIKeyUYKLPKVIJHNFJX-XWCXEMTOSA-N
MW361.34 g/mol
LogP3.40
Rot. Bonds7

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

ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (PubChem CID 72711158) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
PubChem CID72711158
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Nameethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO4/c1-2-26-19(25)18(24)11-15(23)7-6-14-4-3-9-22(14)12-13-5-8-16(20)17(21)10-13/h3-11,24H,2,12H2,1H3/b7-6+,18-11-
InChIKeyUYKLPKVIJHNFJX-XWCXEMTOSA-N
XLogP3.40
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.40
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-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (CID 72711158) is ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)c(F)c1.
What is the InChIKey of ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is UYKLPKVIJHNFJX-XWCXEMTOSA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-2-26-19(25)18(24)11-15(23)7-6-14-4-3-9-22(14)12-13-5-8-16(20)17(21)10-13/h3-11,24H,2,12H2,1H3/b7-6+,18-11-.
What are the key properties of ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate has a molecular weight of 361.34 g/mol, XLogP of 3.40, 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-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 72711158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).