ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate

C58H52N2O4 — CID 19028600

IUPACethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1-c1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(-c5ccccc5CCC(=O)OCC)c4)cc3)cc2)c1
InChIInChI=1S/C58H52N2O4/c1-3-63-57(61)39-33-45-17-11-13-27-55(45)47-19-15-25-53(41-47)59(49-21-7-5-8-22-49)51-35-29-43(30-36-51)44-31-37-52(38-32-44)60(50-23-9-6-10-24-50)54-26-16-20-48(42-54)56-28-14-12-18-46(56)34-40-58(62)64-4-2/h5-32,35-38,41-42H,3-4,33-34,39-40H2,1-2H3
InChIKeyJXZVLTHUZHPQLP-UHFFFAOYSA-N
MW841.06 g/mol
LogP14.62
Rot. Bonds17

About ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate

ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate (PubChem CID 19028600) has the molecular formula C58H52N2O4 and a molecular weight of 841.06 g/mol. Its IUPAC name is ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate
PubChem CID19028600
Molecular FormulaC58H52N2O4
Molecular Weight841.06 g/mol
Exact Mass840.39
IUPAC Nameethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1-c1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(-c5ccccc5CCC(=O)OCC)c4)cc3)cc2)c1
InChIInChI=1S/C58H52N2O4/c1-3-63-57(61)39-33-45-17-11-13-27-55(45)47-19-15-25-53(41-47)59(49-21-7-5-8-22-49)51-35-29-43(30-36-51)44-31-37-52(38-32-44)60(50-23-9-6-10-24-50)54-26-16-20-48(42-54)56-28-14-12-18-46(56)34-40-58(62)64-4-2/h5-32,35-38,41-42H,3-4,33-34,39-40H2,1-2H3
InChIKeyJXZVLTHUZHPQLP-UHFFFAOYSA-N
XLogP14.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate (CID 19028600) is ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate is CCOC(=O)CCc1ccccc1-c1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(-c5ccccc5CCC(=O)OCC)c4)cc3)cc2)c1.
What is the InChIKey of ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate?
The InChIKey is JXZVLTHUZHPQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N2O4/c1-3-63-57(61)39-33-45-17-11-13-27-55(45)47-19-15-25-53(41-47)59(49-21-7-5-8-22-49)51-35-29-43(30-36-51)44-31-37-52(38-32-44)60(50-23-9-6-10-24-50)54-26-16-20-48(42-54)56-28-14-12-18-46(56)34-40-58(62)64-4-2/h5-32,35-38,41-42H,3-4,33-34,39-40H2,1-2H3.
What are the key properties of ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate?
ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate has a molecular weight of 841.06 g/mol, XLogP of 14.62, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-(N-[4-[4-(N-[3-[2-(3-ethoxy-3-oxopropyl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate is sourced from PubChem (CID 19028600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).