ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate

C58H52N2O4 — CID 18970061

IUPACethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(C(C)C(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H52N2O4/c1-5-63-57(61)41(3)43-17-21-45(22-18-43)47-25-33-53(34-26-47)59(51-13-9-7-10-14-51)55-37-29-49(30-38-55)50-31-39-56(40-32-50)60(52-15-11-8-12-16-52)54-35-27-48(28-36-54)46-23-19-44(20-24-46)42(4)58(62)64-6-2/h7-42H,5-6H2,1-4H3
InChIKeyAWUPLKOVCRKBJL-UHFFFAOYSA-N
MW841.06 g/mol
LogP14.96
Rot. Bonds15

About ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate

ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate (PubChem CID 18970061) has the molecular formula C58H52N2O4 and a molecular weight of 841.06 g/mol. Its IUPAC name is ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate
PubChem CID18970061
Molecular FormulaC58H52N2O4
Molecular Weight841.06 g/mol
Exact Mass840.39
IUPAC Nameethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(C(C)C(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H52N2O4/c1-5-63-57(61)41(3)43-17-21-45(22-18-43)47-25-33-53(34-26-47)59(51-13-9-7-10-14-51)55-37-29-49(30-38-55)50-31-39-56(40-32-50)60(52-15-11-8-12-16-52)54-35-27-48(28-36-54)46-23-19-44(20-24-46)42(4)58(62)64-6-2/h7-42H,5-6H2,1-4H3
InChIKeyAWUPLKOVCRKBJL-UHFFFAOYSA-N
XLogP14.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 514.96
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-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate (CID 18970061) is ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate is CCOC(=O)C(C)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(C(C)C(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate?
The InChIKey is AWUPLKOVCRKBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N2O4/c1-5-63-57(61)41(3)43-17-21-45(22-18-43)47-25-33-53(34-26-47)59(51-13-9-7-10-14-51)55-37-29-49(30-38-55)50-31-39-56(40-32-50)60(52-15-11-8-12-16-52)54-35-27-48(28-36-54)46-23-19-44(20-24-46)42(4)58(62)64-6-2/h7-42H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate?
ethyl 2-[4-[4-(N-[4-[4-(N-[4-[4-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate has a molecular weight of 841.06 g/mol, XLogP of 14.96, 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-(1-ethoxy-1-oxopropan-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]propanoate is sourced from PubChem (CID 18970061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).