5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid

C16H19NO5 — CID 888293

IUPAC5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid
SMILESCC(=O)Oc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C16H19NO5/c1-10(18)22-12-7-8-14(13(9-12)16(20)21)17-15(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)(H,20,21)
InChIKeyPVYFLNBBMFUKCU-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.83
Rot. Bonds4

About 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid

5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid (PubChem CID 888293) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid
PubChem CID888293
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid
SMILESCC(=O)Oc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C16H19NO5/c1-10(18)22-12-7-8-14(13(9-12)16(20)21)17-15(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)(H,20,21)
InChIKeyPVYFLNBBMFUKCU-UHFFFAOYSA-N
XLogP2.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid?
The IUPAC name of 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid (CID 888293) is 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid.
What is the SMILES notation for 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid?
The canonical SMILES for 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid is CC(=O)Oc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid?
The InChIKey is PVYFLNBBMFUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(18)22-12-7-8-14(13(9-12)16(20)21)17-15(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid?
5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid is sourced from PubChem (CID 888293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).