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

C21H21NO4 — CID 2883070

IUPAC6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1
InChIInChI=1S/C21H21NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h2-6,9-13,18-19H,7-8H2,1H3,(H,22,23)(H,24,25)
InChIKeyGUGDCKFGAAQQSE-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.39
Rot. Bonds5

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

6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2883070) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2883070
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1
InChIInChI=1S/C21H21NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h2-6,9-13,18-19H,7-8H2,1H3,(H,22,23)(H,24,25)
InChIKeyGUGDCKFGAAQQSE-UHFFFAOYSA-N
XLogP4.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.39
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-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2883070) is 6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1cccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1.
What is the InChIKey of 6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GUGDCKFGAAQQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h2-6,9-13,18-19H,7-8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-methylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2883070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).