ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate

C40H39NO4 — CID 18970064

IUPACethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(CC(=O)OCC)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C40H39NO4/c1-5-44-39(42)26-30-8-12-32(13-9-30)34-16-21-36(22-17-34)41(38-20-7-28(3)29(4)25-38)37-23-18-35(19-24-37)33-14-10-31(11-15-33)27-40(43)45-6-2/h7-25H,5-6,26-27H2,1-4H3
InChIKeyIGKIKBPFAGLNDG-UHFFFAOYSA-N
MW597.75 g/mol
LogP9.32
Rot. Bonds11

About ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate

ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate (PubChem CID 18970064) has the molecular formula C40H39NO4 and a molecular weight of 597.75 g/mol. Its IUPAC name is ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate
PubChem CID18970064
Molecular FormulaC40H39NO4
Molecular Weight597.75 g/mol
Exact Mass597.29
IUPAC Nameethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(CC(=O)OCC)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C40H39NO4/c1-5-44-39(42)26-30-8-12-32(13-9-30)34-16-21-36(22-17-34)41(38-20-7-28(3)29(4)25-38)37-23-18-35(19-24-37)33-14-10-31(11-15-33)27-40(43)45-6-2/h7-25H,5-6,26-27H2,1-4H3
InChIKeyIGKIKBPFAGLNDG-UHFFFAOYSA-N
XLogP9.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate (CID 18970064) is ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(CC(=O)OCC)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate?
The InChIKey is IGKIKBPFAGLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO4/c1-5-44-39(42)26-30-8-12-32(13-9-30)34-16-21-36(22-17-34)41(38-20-7-28(3)29(4)25-38)37-23-18-35(19-24-37)33-14-10-31(11-15-33)27-40(43)45-6-2/h7-25H,5-6,26-27H2,1-4H3.
What are the key properties of ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate has a molecular weight of 597.75 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-ethoxy-2-oxoethyl)phenyl]anilino]phenyl]phenyl]acetate is sourced from PubChem (CID 18970064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).