1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate

C26H31NO5 — CID 23789860

IUPAC1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccccc2C(=O)OCC(=O)c2cccc(N)c2)C1
InChIInChI=1S/C26H31NO5/c1-16(2)20-12-11-17(3)13-24(20)32-26(30)22-10-5-4-9-21(22)25(29)31-15-23(28)18-7-6-8-19(27)14-18/h4-10,14,16-17,20,24H,11-13,15,27H2,1-3H3
InChIKeyZVNGATXLEBHELW-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.93
Rot. Bonds7

About 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate

1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate (PubChem CID 23789860) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate
PubChem CID23789860
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccccc2C(=O)OCC(=O)c2cccc(N)c2)C1
InChIInChI=1S/C26H31NO5/c1-16(2)20-12-11-17(3)13-24(20)32-26(30)22-10-5-4-9-21(22)25(29)31-15-23(28)18-7-6-8-19(27)14-18/h4-10,14,16-17,20,24H,11-13,15,27H2,1-3H3
InChIKeyZVNGATXLEBHELW-UHFFFAOYSA-N
XLogP4.93
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate
CID 124580039
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate
CID 174669057
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate (CID 23789860) is 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate is CC1CCC(C(C)C)C(OC(=O)c2ccccc2C(=O)OCC(=O)c2cccc(N)c2)C1.
What is the InChIKey of 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate?
The InChIKey is ZVNGATXLEBHELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-16(2)20-12-11-17(3)13-24(20)32-26(30)22-10-5-4-9-21(22)25(29)31-15-23(28)18-7-6-8-19(27)14-18/h4-10,14,16-17,20,24H,11-13,15,27H2,1-3H3.
What are the key properties of 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate?
1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 23789860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).