3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde

C17H14FNO4 — CID 174458535

IUPAC3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde
SMILESO=CC1=NCC(C(=O)c2ccc(Cc3ccc(F)cc3)o2)C1O
InChIInChI=1S/C17H14FNO4/c18-11-3-1-10(2-4-11)7-12-5-6-15(23-12)17(22)13-8-19-14(9-20)16(13)21/h1-6,9,13,16,21H,7-8H2
InChIKeyLHQABJJFBLROJT-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.82
Rot. Bonds5

About 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde

3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde (PubChem CID 174458535) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde
PubChem CID174458535
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde
SMILESO=CC1=NCC(C(=O)c2ccc(Cc3ccc(F)cc3)o2)C1O
InChIInChI=1S/C17H14FNO4/c18-11-3-1-10(2-4-11)7-12-5-6-15(23-12)17(22)13-8-19-14(9-20)16(13)21/h1-6,9,13,16,21H,7-8H2
InChIKeyLHQABJJFBLROJT-UHFFFAOYSA-N
XLogP1.82
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-(methylamino)propan-1-one
CID 141277071
4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 91165975
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-1-(2-hydroxypentyl)pyrrolidine-2,3-dione
CID 91100619
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,2-oxazol-3-yl)propane-1,2-dione
CID 68555967
cyclopropyl N-tert-butyl-N-[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl]carbamate
CID 174458503
(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
CID 6478848
CID 90986043
CID 90986043
6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid
CID 6478850
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 91188078
[5-[(4-fluorophenyl)methyl]furan-2-yl]-(8-hydroxy-5,7-dimethyl-8H-quinolin-7-yl)methanone
CID 163637643

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde?
The IUPAC name of 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde (CID 174458535) is 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde is O=CC1=NCC(C(=O)c2ccc(Cc3ccc(F)cc3)o2)C1O.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde?
The InChIKey is LHQABJJFBLROJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c18-11-3-1-10(2-4-11)7-12-5-6-15(23-12)17(22)13-8-19-14(9-20)16(13)21/h1-6,9,13,16,21H,7-8H2.
What are the key properties of 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde?
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde has a molecular weight of 315.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-3,4-dihydro-2H-pyrrole-5-carbaldehyde is sourced from PubChem (CID 174458535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).