ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate

C23H20FNO4 — CID 118733595

IUPACethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FNO4/c1-2-29-23(28)22(27)13-21(26)20-12-18(17-6-4-3-5-7-17)15-25(20)14-16-8-10-19(24)11-9-16/h3-13,15,26H,2,14H2,1H3/b21-13-
InChIKeyFBKNOBUXVUFUGY-BKUYFWCQSA-N
MW393.41 g/mol
LogP4.37
Rot. Bonds7

About ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 118733595) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID118733595
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FNO4/c1-2-29-23(28)22(27)13-21(26)20-12-18(17-6-4-3-5-7-17)15-25(20)14-16-8-10-19(24)11-9-16/h3-13,15,26H,2,14H2,1H3/b21-13-
InChIKeyFBKNOBUXVUFUGY-BKUYFWCQSA-N
XLogP4.37
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate (CID 118733595) is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1.
What is the InChIKey of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is FBKNOBUXVUFUGY-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-2-29-23(28)22(27)13-21(26)20-12-18(17-6-4-3-5-7-17)15-25(20)14-16-8-10-19(24)11-9-16/h3-13,15,26H,2,14H2,1H3/b21-13-.
What are the key properties of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 393.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 118733595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).