(3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one

C22H16FNO3 — CID 2296420

IUPAC(3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=C/C(=C/c3cccn3-c3ccccc3F)C(=O)O2)cc1
InChIInChI=1S/C22H16FNO3/c1-26-18-10-8-15(9-11-18)21-14-16(22(25)27-21)13-17-5-4-12-24(17)20-7-3-2-6-19(20)23/h2-14H,1H3/b16-13-
InChIKeyLLKADIQREOUIOX-SSZFMOIBSA-N
MW361.37 g/mol
LogP4.61
Rot. Bonds4

About (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one

(3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one (PubChem CID 2296420) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
PubChem CID2296420
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name(3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=C/C(=C/c3cccn3-c3ccccc3F)C(=O)O2)cc1
InChIInChI=1S/C22H16FNO3/c1-26-18-10-8-15(9-11-18)21-14-16(22(25)27-21)13-17-5-4-12-24(17)20-7-3-2-6-19(20)23/h2-14H,1H3/b16-13-
InChIKeyLLKADIQREOUIOX-SSZFMOIBSA-N
XLogP4.61
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_K(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]furan-2-one
CID 5039736
(3E)-3-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 20831470
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one
CID 795137
(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 750908
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
3-[(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)furan-2-one
CID 809070
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126059452
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126057330
(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 96843329
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 878185
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one (CID 2296420) is (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2=C/C(=C/c3cccn3-c3ccccc3F)C(=O)O2)cc1.
What is the InChIKey of (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is LLKADIQREOUIOX-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H16FNO3/c1-26-18-10-8-15(9-11-18)21-14-16(22(25)27-21)13-17-5-4-12-24(17)20-7-3-2-6-19(20)23/h2-14H,1H3/b16-13-.
What are the key properties of (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one?
(3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 361.37 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 2296420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).