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

C19H16FNO5 — CID 73334702

IUPACethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-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)c[nH]1
InChIInChI=1S/C19H16FNO5/c1-2-26-19(25)17(23)10-16(22)8-7-15-9-13(11-21-15)18(24)12-3-5-14(20)6-4-12/h3-11,21,23H,2H2,1H3/b8-7+,17-10-
InChIKeyBKRBFQGZRFHEBJ-GTRPGCKKSA-N
MW357.34 g/mol
LogP2.97
Rot. Bonds7

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

ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (PubChem CID 73334702) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate
PubChem CID73334702
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Nameethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-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)c[nH]1
InChIInChI=1S/C19H16FNO5/c1-2-26-19(25)17(23)10-16(22)8-7-15-9-13(11-21-15)18(24)12-3-5-14(20)6-4-12/h3-11,21,23H,2H2,1H3/b8-7+,17-10-
InChIKeyBKRBFQGZRFHEBJ-GTRPGCKKSA-N
XLogP2.97
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
CID 88774031
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
CID 19983608
5-ethoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-one
CID 67622819
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate
CID 57329845
ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate
CID 59523479
ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate
CID 102409893
(3,5-dimethylphenyl)-(4-fluorophenyl)methanone
CID 43159976
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate (CID 73334702) is ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-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)c[nH]1.
What is the InChIKey of ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is BKRBFQGZRFHEBJ-GTRPGCKKSA-N. The full InChI is InChI=1S/C19H16FNO5/c1-2-26-19(25)17(23)10-16(22)8-7-15-9-13(11-21-15)18(24)12-3-5-14(20)6-4-12/h3-11,21,23H,2H2,1H3/b8-7+,17-10-.
What are the key properties of ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate?
ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate has a molecular weight of 357.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 73334702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).