ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate

C56H48N2O4 — CID 18970060

IUPACethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(CC(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H48N2O4/c1-3-61-55(59)39-41-15-19-43(20-16-41)45-23-31-51(32-24-45)57(49-11-7-5-8-12-49)53-35-27-47(28-36-53)48-29-37-54(38-30-48)58(50-13-9-6-10-14-50)52-33-25-46(26-34-52)44-21-17-42(18-22-44)40-56(60)62-4-2/h5-38H,3-4,39-40H2,1-2H3
InChIKeyGIGNBGWALBBWFP-UHFFFAOYSA-N
MW813.01 g/mol
LogP13.84
Rot. Bonds15

About ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate

ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate (PubChem CID 18970060) has the molecular formula C56H48N2O4 and a molecular weight of 813.01 g/mol. Its IUPAC name is ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate
PubChem CID18970060
Molecular FormulaC56H48N2O4
Molecular Weight813.01 g/mol
Exact Mass812.36
IUPAC Nameethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(CC(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H48N2O4/c1-3-61-55(59)39-41-15-19-43(20-16-41)45-23-31-51(32-24-45)57(49-11-7-5-8-12-49)53-35-27-47(28-36-53)48-29-37-54(38-30-48)58(50-13-9-6-10-14-50)52-33-25-46(26-34-52)44-21-17-42(18-22-44)40-56(60)62-4-2/h5-38H,3-4,39-40H2,1-2H3
InChIKeyGIGNBGWALBBWFP-UHFFFAOYSA-N
XLogP13.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate (CID 18970060) is ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(CC(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate?
The InChIKey is GIGNBGWALBBWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2O4/c1-3-61-55(59)39-41-15-19-43(20-16-41)45-23-31-51(32-24-45)57(49-11-7-5-8-12-49)53-35-27-47(28-36-53)48-29-37-54(38-30-48)58(50-13-9-6-10-14-50)52-33-25-46(26-34-52)44-21-17-42(18-22-44)40-56(60)62-4-2/h5-38H,3-4,39-40H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate?
ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate has a molecular weight of 813.01 g/mol, XLogP of 13.84, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(2-ethoxy-2-oxoethyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]acetate is sourced from PubChem (CID 18970060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).