ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate

C47H32N2O2 — CID 153275937

IUPACethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2c3cc4c(cc3n3c5ccccc5c1c23)c1ccc(-c2ccccc2CC)c2c3ccccc3n4c12
InChIInChI=1S/C47H32N2O2/c1-3-27-13-5-6-14-28(27)30-21-23-32-37-25-42-38(26-41(37)48-39-19-11-9-17-35(39)43(30)45(32)48)33-24-22-31(29-15-7-8-16-34(29)47(50)51-4-2)44-36-18-10-12-20-40(36)49(42)46(33)44/h5-26H,3-4H2,1-2H3
InChIKeyKGESQANDOWBEAX-UHFFFAOYSA-N
MW656.78 g/mol
LogP12.06
Rot. Bonds5

About ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate

ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate (PubChem CID 153275937) has the molecular formula C47H32N2O2 and a molecular weight of 656.78 g/mol. Its IUPAC name is ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate
PubChem CID153275937
Molecular FormulaC47H32N2O2
Molecular Weight656.78 g/mol
Exact Mass656.25
IUPAC Nameethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2c3cc4c(cc3n3c5ccccc5c1c23)c1ccc(-c2ccccc2CC)c2c3ccccc3n4c12
InChIInChI=1S/C47H32N2O2/c1-3-27-13-5-6-14-28(27)30-21-23-32-37-25-42-38(26-41(37)48-39-19-11-9-17-35(39)43(30)45(32)48)33-24-22-31(29-15-7-8-16-34(29)47(50)51-4-2)44-36-18-10-12-20-40(36)49(42)46(33)44/h5-26H,3-4H2,1-2H3
InChIKeyKGESQANDOWBEAX-UHFFFAOYSA-N
XLogP12.06
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate?
The IUPAC name of ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate (CID 153275937) is ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate.
What is the SMILES notation for ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate?
The canonical SMILES for ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate is CCOC(=O)c1ccccc1-c1ccc2c3cc4c(cc3n3c5ccccc5c1c23)c1ccc(-c2ccccc2CC)c2c3ccccc3n4c12.
What is the InChIKey of ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate?
The InChIKey is KGESQANDOWBEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2O2/c1-3-27-13-5-6-14-28(27)30-21-23-32-37-25-42-38(26-41(37)48-39-19-11-9-17-35(39)43(30)45(32)48)33-24-22-31(29-15-7-8-16-34(29)47(50)51-4-2)44-36-18-10-12-20-40(36)49(42)46(33)44/h5-26H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate?
ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate has a molecular weight of 656.78 g/mol, XLogP of 12.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[28-(2-ethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]benzoate is sourced from PubChem (CID 153275937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).