bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

C30H38N2O8 — CID 89155618

IUPACbis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCNOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)ONCCCC)cc3)CC2)cc1
InChIInChI=1S/C30H38N2O8/c1-3-5-19-31-39-29(35)23-11-15-25(16-12-23)37-27(33)21-7-9-22(10-8-21)28(34)38-26-17-13-24(14-18-26)30(36)40-32-20-6-4-2/h11-18,21-22,31-32H,3-10,19-20H2,1-2H3
InChIKeyRXIAFCRYBWKTEU-UHFFFAOYSA-N
MW554.64 g/mol
LogP4.93
Rot. Bonds14

About bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 89155618) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID89155618
Molecular FormulaC30H38N2O8
Molecular Weight554.64 g/mol
Exact Mass554.26
IUPAC Namebis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCNOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)ONCCCC)cc3)CC2)cc1
InChIInChI=1S/C30H38N2O8/c1-3-5-19-31-39-29(35)23-11-15-25(16-12-23)37-27(33)21-7-9-22(10-8-21)28(34)38-26-17-13-24(14-18-26)30(36)40-32-20-6-4-2/h11-18,21-22,31-32H,3-10,19-20H2,1-2H3
InChIKeyRXIAFCRYBWKTEU-UHFFFAOYSA-N
XLogP4.93
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate
CID 134483807
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate
CID 89155556
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
CID 70444257

Frequently Asked Questions

What is the IUPAC name of bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 89155618) is bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is CCCCNOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)ONCCCC)cc3)CC2)cc1.
What is the InChIKey of bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is RXIAFCRYBWKTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O8/c1-3-5-19-31-39-29(35)23-11-15-25(16-12-23)37-27(33)21-7-9-22(10-8-21)28(34)38-26-17-13-24(14-18-26)30(36)40-32-20-6-4-2/h11-18,21-22,31-32H,3-10,19-20H2,1-2H3.
What are the key properties of bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 554.64 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 89155618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).