3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal

C16H18FNO2 — CID 143453749

IUPAC3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal
SMILESCC1=C(C)C(CCC=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H18FNO2/c1-11-12(2)16(20)18(15(11)4-3-9-19)10-13-5-7-14(17)8-6-13/h5-9,15H,3-4,10H2,1-2H3
InChIKeyCXVFXNVQGHQQHC-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.85
Rot. Bonds5

About 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal

3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal (PubChem CID 143453749) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal
PubChem CID143453749
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal
SMILESCC1=C(C)C(CCC=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H18FNO2/c1-11-12(2)16(20)18(15(11)4-3-9-19)10-13-5-7-14(17)8-6-13/h5-9,15H,3-4,10H2,1-2H3
InChIKeyCXVFXNVQGHQQHC-UHFFFAOYSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one
CID 26885866
(2R)-1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 7289774
[(2R)-1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 7301229
3-amino-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)azetidin-2-one
CID 102537109
2-(4-fluorophenyl)acetaldehyde;propane
CID 142055613
5-[2-(ethylamino)ethyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 56858054
(2S)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072901
3-cyclopropyl-6-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64885620
methyl 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]amino]-2-naphthalen-2-ylacetate
CID 25246471
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052566
4-[(4-fluorophenyl)methyl-methylamino]butanal
CID 176696174
1-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520207

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal (CID 143453749) is 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal is CC1=C(C)C(CCC=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal?
The InChIKey is CXVFXNVQGHQQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-11-12(2)16(20)18(15(11)4-3-9-19)10-13-5-7-14(17)8-6-13/h5-9,15H,3-4,10H2,1-2H3.
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal?
3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal has a molecular weight of 275.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]propanal is sourced from PubChem (CID 143453749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).