4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide

C12H15NO4 — CID 171899102

IUPAC4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide
SMILESCc1ccc(C(O)C(O)CC(N)=O)c(C=O)c1
InChIInChI=1S/C12H15NO4/c1-7-2-3-9(8(4-7)6-14)12(17)10(15)5-11(13)16/h2-4,6,10,12,15,17H,5H2,1H3,(H2,13,16)
InChIKeyJQGDKFSLQQWYKC-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.08
Rot. Bonds5

About 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide

4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide (PubChem CID 171899102) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide
PubChem CID171899102
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide
SMILESCc1ccc(C(O)C(O)CC(N)=O)c(C=O)c1
InChIInChI=1S/C12H15NO4/c1-7-2-3-9(8(4-7)6-14)12(17)10(15)5-11(13)16/h2-4,6,10,12,15,17H,5H2,1H3,(H2,13,16)
InChIKeyJQGDKFSLQQWYKC-UHFFFAOYSA-N
XLogP0.08
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877603
3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanamide
CID 171898801
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
4-(2-amino-5-methylphenyl)-3,4-dihydroxybutanamide
CID 171898906
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
CID 171890145
4-(2-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877602
2-(2-formyl-4-methylphenyl)-2-hydroxyacetic acid
CID 117284304
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanamide
CID 171898796
2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde
CID 117277988
4-(5-chloro-3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanamide
CID 171899432
4-(4-amino-2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899234
4-(4,5-diamino-2-methylphenyl)-3,4-dihydroxybutanamide
CID 171899146

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide?
The IUPAC name of 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide (CID 171899102) is 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide?
The canonical SMILES for 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide is Cc1ccc(C(O)C(O)CC(N)=O)c(C=O)c1.
What is the InChIKey of 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide?
The InChIKey is JQGDKFSLQQWYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-2-3-9(8(4-7)6-14)12(17)10(15)5-11(13)16/h2-4,6,10,12,15,17H,5H2,1H3,(H2,13,16).
What are the key properties of 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide?
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide has a molecular weight of 237.25 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide is sourced from PubChem (CID 171899102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).