[3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate

C21H23NO4 — CID 147675278

IUPAC[3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate
SMILESNC(=O)c1cccc(-c2cc(OC(=O)CC3CCCCC3)ccc2O)c1
InChIInChI=1S/C21H23NO4/c22-21(25)16-8-4-7-15(12-16)18-13-17(9-10-19(18)23)26-20(24)11-14-5-2-1-3-6-14/h4,7-10,12-14,23H,1-3,5-6,11H2,(H2,22,25)
InChIKeyGOASDXDCPQPTFT-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.03
Rot. Bonds5

About [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate

[3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate (PubChem CID 147675278) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate
PubChem CID147675278
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate
SMILESNC(=O)c1cccc(-c2cc(OC(=O)CC3CCCCC3)ccc2O)c1
InChIInChI=1S/C21H23NO4/c22-21(25)16-8-4-7-15(12-16)18-13-17(9-10-19(18)23)26-20(24)11-14-5-2-1-3-6-14/h4,7-10,12-14,23H,1-3,5-6,11H2,(H2,22,25)
InChIKeyGOASDXDCPQPTFT-UHFFFAOYSA-N
XLogP4.03
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate
CID 126735819
[3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate
CID 123200675
3-[3-(cyclohexylamino)oxyphenyl]benzamide
CID 90125063
pyridin-4-yl 2-cyclohexylacetate
CID 67828041
3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide
CID 127051934
3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 68603863
(4-acetamidophenyl) 2-cyclohexylacetate
CID 51152581
1,3-benzoxazol-5-yl 2-cyclohexylacetate
CID 110494352
3-[2-(oxan-2-yloxy)phenyl]benzamide
CID 139985534
3-cyclopentyloxybenzamide
CID 71932153
[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate
CID 171426102
tert-butyl 2-[5-(3-carbamoylphenyl)-2,3-dihydro-1H-inden-2-yl]acetate
CID 58276758

Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate?
The IUPAC name of [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate (CID 147675278) is [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate.
What is the SMILES notation for [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate?
The canonical SMILES for [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate is NC(=O)c1cccc(-c2cc(OC(=O)CC3CCCCC3)ccc2O)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate?
The InChIKey is GOASDXDCPQPTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c22-21(25)16-8-4-7-15(12-16)18-13-17(9-10-19(18)23)26-20(24)11-14-5-2-1-3-6-14/h4,7-10,12-14,23H,1-3,5-6,11H2,(H2,22,25).
What are the key properties of [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate?
[3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate has a molecular weight of 353.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate is sourced from PubChem (CID 147675278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).