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

C19H18FNO4 — CID 72710939

IUPACethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-12,23H,2,13H2,1H3/b10-9+,18-12-
InChIKeyYSNZVJJMHLMICX-IGZKKZBOSA-N
MW343.35 g/mol
LogP3.26
Rot. Bonds7

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

ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (PubChem CID 72710939) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
PubChem CID72710939
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Nameethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-12,23H,2,13H2,1H3/b10-9+,18-12-
InChIKeyYSNZVJJMHLMICX-IGZKKZBOSA-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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Related Compounds

(E)-6-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278343
(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278348
(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278352
ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxo-hex-5-enoate
CID 6479502
(E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 6479505
ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 6479506
(Z)-3-[5-[(4-fluorophenyl)methyl]-2-pyridyl]-2-hydroxy-prop-2-enoic acid
CID 135541340
ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoate
CID 72711158
ethyl (E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 73670635
ethyl (E)-6-[1-[(2,3-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 76309890
(E)-6-[1-[(2,3-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
CID 76317092
(E)-6-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
CID 76320807

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (CID 72710939) is ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)cc1.
What is the InChIKey of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is YSNZVJJMHLMICX-IGZKKZBOSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-12,23H,2,13H2,1H3/b10-9+,18-12-.
What are the key properties of ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
ethyl (2Z,5E)-6-[1-[(4-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-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 72710939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).