4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid

C16H18N2O4 — CID 57160544

IUPAC4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid
SMILESCCCC(O)c1cc(C(=O)O)ccc1Cc1ncc(C=O)[nH]1
InChIInChI=1S/C16H18N2O4/c1-2-3-14(20)13-6-11(16(21)22)5-4-10(13)7-15-17-8-12(9-19)18-15/h4-6,8-9,14,20H,2-3,7H2,1H3,(H,17,18)(H,21,22)
InChIKeyQPCIQXPHHCKWMB-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.34
Rot. Bonds7

About 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid

4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid (PubChem CID 57160544) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid.

Molecular Properties

Compound Name4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid
PubChem CID57160544
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid
SMILESCCCC(O)c1cc(C(=O)O)ccc1Cc1ncc(C=O)[nH]1
InChIInChI=1S/C16H18N2O4/c1-2-3-14(20)13-6-11(16(21)22)5-4-10(13)7-15-17-8-12(9-19)18-15/h4-6,8-9,14,20H,2-3,7H2,1H3,(H,17,18)(H,21,22)
InChIKeyQPCIQXPHHCKWMB-UHFFFAOYSA-N
XLogP2.34
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid?
The IUPAC name of 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid (CID 57160544) is 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid.
What is the SMILES notation for 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid?
The canonical SMILES for 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid is CCCC(O)c1cc(C(=O)O)ccc1Cc1ncc(C=O)[nH]1.
What is the InChIKey of 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid?
The InChIKey is QPCIQXPHHCKWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-3-14(20)13-6-11(16(21)22)5-4-10(13)7-15-17-8-12(9-19)18-15/h4-6,8-9,14,20H,2-3,7H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid?
4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid is sourced from PubChem (CID 57160544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).