4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid

C26H30N4O5 — CID 118711970

IUPAC4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)Nc3cc(C)ccc3OCCCC(=O)O)cc2)c1C
InChIInChI=1S/C26H30N4O5/c1-4-6-23(31)21-16-27-30(18(21)3)20-11-9-19(10-12-20)28-26(34)29-22-15-17(2)8-13-24(22)35-14-5-7-25(32)33/h8-13,15-16H,4-7,14H2,1-3H3,(H,32,33)(H2,28,29,34)
InChIKeyUGZSBJYXIDPTIF-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.36
Rot. Bonds11

About 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid

4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid (PubChem CID 118711970) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid
PubChem CID118711970
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)Nc3cc(C)ccc3OCCCC(=O)O)cc2)c1C
InChIInChI=1S/C26H30N4O5/c1-4-6-23(31)21-16-27-30(18(21)3)20-11-9-19(10-12-20)28-26(34)29-22-15-17(2)8-13-24(22)35-14-5-7-25(32)33/h8-13,15-16H,4-7,14H2,1-3H3,(H,32,33)(H2,28,29,34)
InChIKeyUGZSBJYXIDPTIF-UHFFFAOYSA-N
XLogP5.36
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid (CID 118711970) is 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid is CCCC(=O)c1cnn(-c2ccc(NC(=O)Nc3cc(C)ccc3OCCCC(=O)O)cc2)c1C.
What is the InChIKey of 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid?
The InChIKey is UGZSBJYXIDPTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-4-6-23(31)21-16-27-30(18(21)3)20-11-9-19(10-12-20)28-26(34)29-22-15-17(2)8-13-24(22)35-14-5-7-25(32)33/h8-13,15-16H,4-7,14H2,1-3H3,(H,32,33)(H2,28,29,34).
What are the key properties of 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid?
4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid has a molecular weight of 478.55 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid is sourced from PubChem (CID 118711970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).