6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H27NO4 — CID 2905718

IUPAC6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1
InChIInChI=1S/C24H27NO4/c1-24(2,3)16-8-12-18(13-9-16)29-19-14-10-17(11-15-19)25-22(26)20-6-4-5-7-21(20)23(27)28/h4-5,8-15,20-21H,6-7H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyGEKMGXOSWJZGLZ-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.38
Rot. Bonds5

About 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2905718) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2905718
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1
InChIInChI=1S/C24H27NO4/c1-24(2,3)16-8-12-18(13-9-16)29-19-14-10-17(11-15-19)25-22(26)20-6-4-5-7-21(20)23(27)28/h4-5,8-15,20-21H,6-7H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyGEKMGXOSWJZGLZ-UHFFFAOYSA-N
XLogP5.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2905718) is 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)(C)c1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1.
What is the InChIKey of 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GEKMGXOSWJZGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-24(2,3)16-8-12-18(13-9-16)29-19-14-10-17(11-15-19)25-22(26)20-6-4-5-7-21(20)23(27)28/h4-5,8-15,20-21H,6-7H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-tert-butylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2905718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).