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

C46H44N2O4 — CID 11125317

IUPACethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(CCC(=O)OCC)c4)cc3)cc2)c1
InChIInChI=1S/C46H44N2O4/c1-3-51-45(49)31-21-35-13-11-19-43(33-35)47(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)48(40-17-9-6-10-18-40)44-20-12-14-36(34-44)22-32-46(50)52-4-2/h5-20,23-30,33-34H,3-4,21-22,31-32H2,1-2H3
InChIKeyWYKIZWXTBUMJJL-UHFFFAOYSA-N
MW688.87 g/mol
LogP11.28
Rot. Bonds15

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

ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate (PubChem CID 11125317) has the molecular formula C46H44N2O4 and a molecular weight of 688.87 g/mol. Its IUPAC name is ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
PubChem CID11125317
Molecular FormulaC46H44N2O4
Molecular Weight688.87 g/mol
Exact Mass688.33
IUPAC Nameethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(CCC(=O)OCC)c4)cc3)cc2)c1
InChIInChI=1S/C46H44N2O4/c1-3-51-45(49)31-21-35-13-11-19-43(33-35)47(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)48(40-17-9-6-10-18-40)44-20-12-14-36(34-44)22-32-46(50)52-4-2/h5-20,23-30,33-34H,3-4,21-22,31-32H2,1-2H3
InChIKeyWYKIZWXTBUMJJL-UHFFFAOYSA-N
XLogP11.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate (CID 11125317) is ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate is CCOC(=O)CCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(CCC(=O)OCC)c4)cc3)cc2)c1.
What is the InChIKey of ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate?
The InChIKey is WYKIZWXTBUMJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O4/c1-3-51-45(49)31-21-35-13-11-19-43(33-35)47(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)48(40-17-9-6-10-18-40)44-20-12-14-36(34-44)22-32-46(50)52-4-2/h5-20,23-30,33-34H,3-4,21-22,31-32H2,1-2H3.
What are the key properties of ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate?
ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate has a molecular weight of 688.87 g/mol, XLogP of 11.28, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(N-[4-[4-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 11125317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).