ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate

C46H56N4O8 — CID 134540950

IUPACethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCCN(c3ccc(C(=O)OCC)cc3)CCN(c3ccc(C(=O)OCC)cc3)CCCN(c3ccc(C(=O)OCC)cc3)CC2)cc1
InChIInChI=1S/C46H56N4O8/c1-5-55-43(51)35-11-19-39(20-12-35)47-27-9-28-49(41-23-15-37(16-24-41)45(53)57-7-3)33-34-50(42-25-17-38(18-26-42)46(54)58-8-4)30-10-29-48(32-31-47)40-21-13-36(14-22-40)44(52)56-6-2/h11-26H,5-10,27-34H2,1-4H3
InChIKeyAYQPZBPCTZACHZ-UHFFFAOYSA-N
MW792.97 g/mol
LogP7.51
Rot. Bonds12

About ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate

ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate (PubChem CID 134540950) has the molecular formula C46H56N4O8 and a molecular weight of 792.97 g/mol. Its IUPAC name is ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
PubChem CID134540950
Molecular FormulaC46H56N4O8
Molecular Weight792.97 g/mol
Exact Mass792.41
IUPAC Nameethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCCN(c3ccc(C(=O)OCC)cc3)CCN(c3ccc(C(=O)OCC)cc3)CCCN(c3ccc(C(=O)OCC)cc3)CC2)cc1
InChIInChI=1S/C46H56N4O8/c1-5-55-43(51)35-11-19-39(20-12-35)47-27-9-28-49(41-23-15-37(16-24-41)45(53)57-7-3)33-34-50(42-25-17-38(18-26-42)46(54)58-8-4)30-10-29-48(32-31-47)40-21-13-36(14-22-40)44(52)56-6-2/h11-26H,5-10,27-34H2,1-4H3
InChIKeyAYQPZBPCTZACHZ-UHFFFAOYSA-N
XLogP7.51
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25139193
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate
CID 22730063
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918
ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
CID 86662015

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate?
The IUPAC name of ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate (CID 134540950) is ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate is CCOC(=O)c1ccc(N2CCCN(c3ccc(C(=O)OCC)cc3)CCN(c3ccc(C(=O)OCC)cc3)CCCN(c3ccc(C(=O)OCC)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate?
The InChIKey is AYQPZBPCTZACHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O8/c1-5-55-43(51)35-11-19-39(20-12-35)47-27-9-28-49(41-23-15-37(16-24-41)45(53)57-7-3)33-34-50(42-25-17-38(18-26-42)46(54)58-8-4)30-10-29-48(32-31-47)40-21-13-36(14-22-40)44(52)56-6-2/h11-26H,5-10,27-34H2,1-4H3.
What are the key properties of ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate?
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate has a molecular weight of 792.97 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate is sourced from PubChem (CID 134540950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).