3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

C16H17NO4 — CID 104501883

IUPAC3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESCC1=C(C)C(=O)N(c2ccc(C(C)CC(=O)O)cc2)C1=O
InChIInChI=1S/C16H17NO4/c1-9(8-14(18)19)12-4-6-13(7-5-12)17-15(20)10(2)11(3)16(17)21/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyBZPSMXCSSBPWNH-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.47
Rot. Bonds4

About 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (PubChem CID 104501883) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
PubChem CID104501883
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESCC1=C(C)C(=O)N(c2ccc(C(C)CC(=O)O)cc2)C1=O
InChIInChI=1S/C16H17NO4/c1-9(8-14(18)19)12-4-6-13(7-5-12)17-15(20)10(2)11(3)16(17)21/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyBZPSMXCSSBPWNH-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 104501884
3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid
CID 104503104
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid
CID 82092592
3-[4-(5-propan-2-yltetrazol-1-yl)phenyl]butanoic acid
CID 104503110
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
3-(3-methylimidazo[1,5-a]pyridin-6-yl)butanoic acid
CID 83836470
3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid
CID 162027835
3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)butanoic acid
CID 83836917

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The IUPAC name of 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (CID 104501883) is 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is CC1=C(C)C(=O)N(c2ccc(C(C)CC(=O)O)cc2)C1=O.
What is the InChIKey of 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The InChIKey is BZPSMXCSSBPWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9(8-14(18)19)12-4-6-13(7-5-12)17-15(20)10(2)11(3)16(17)21/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 104501883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).