[2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate

C68H72N2O4 — CID 58918288

IUPAC[2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC(Cc1ccc(-c2ccc(CC(OC(=O)C(CC)CC)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C68H72N2O4/c1-9-53(10-2)67(71)73-65(57-29-41-63(42-30-57)69(59-33-13-47(5)14-34-59)60-35-15-48(6)16-36-60)45-51-21-25-55(26-22-51)56-27-23-52(24-28-56)46-66(74-68(72)54(11-3)12-4)58-31-43-64(44-32-58)70(61-37-17-49(7)18-38-61)62-39-19-50(8)20-40-62/h13-44,53-54,65-66H,9-12,45-46H2,1-8H3
InChIKeyCJUSUAUNDXNMDY-UHFFFAOYSA-N
MW981.33 g/mol
LogP18.05
Rot. Bonds21

About [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate

[2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate (PubChem CID 58918288) has the molecular formula C68H72N2O4 and a molecular weight of 981.33 g/mol. Its IUPAC name is [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate
PubChem CID58918288
Molecular FormulaC68H72N2O4
Molecular Weight981.33 g/mol
Exact Mass980.55
IUPAC Name[2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC(Cc1ccc(-c2ccc(CC(OC(=O)C(CC)CC)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C68H72N2O4/c1-9-53(10-2)67(71)73-65(57-29-41-63(42-30-57)69(59-33-13-47(5)14-34-59)60-35-15-48(6)16-36-60)45-51-21-25-55(26-22-51)56-27-23-52(24-28-56)46-66(74-68(72)54(11-3)12-4)58-31-43-64(44-32-58)70(61-37-17-49(7)18-38-61)62-39-19-50(8)20-40-62/h13-44,53-54,65-66H,9-12,45-46H2,1-8H3
InChIKeyCJUSUAUNDXNMDY-UHFFFAOYSA-N
XLogP18.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.33
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate with MolForge

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Related Compounds

[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate
CID 21360304
[4-[4-(acetyloxymethyl)-N-[4-(4-methylphenyl)phenyl]anilino]phenyl]methyl acetate
CID 59801354
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 166789153
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
4-N-[4-[3-[4-[1,3-bis(4-methylphenyl)propan-2-yl]phenyl]-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 163443787
4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline
CID 143848074
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]butan-1-ol
CID 67358855
3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 61077540
[4-(N-[4-[1-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-2-methyl-3-(4-methylphenyl)propyl]phenyl]-4-methylanilino)phenyl]methanol
CID 58133230
1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine
CID 123954452

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate?
The IUPAC name of [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate (CID 58918288) is [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate.
What is the SMILES notation for [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate?
The canonical SMILES for [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate is CCC(CC)C(=O)OC(Cc1ccc(-c2ccc(CC(OC(=O)C(CC)CC)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate?
The InChIKey is CJUSUAUNDXNMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72N2O4/c1-9-53(10-2)67(71)73-65(57-29-41-63(42-30-57)69(59-33-13-47(5)14-34-59)60-35-15-48(6)16-36-60)45-51-21-25-55(26-22-51)56-27-23-52(24-28-56)46-66(74-68(72)54(11-3)12-4)58-31-43-64(44-32-58)70(61-37-17-49(7)18-38-61)62-39-19-50(8)20-40-62/h13-44,53-54,65-66H,9-12,45-46H2,1-8H3.
What are the key properties of [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate?
[2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate has a molecular weight of 981.33 g/mol, XLogP of 18.05, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[2-(2-ethylbutanoyloxy)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl]phenyl]-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl] 2-ethylbutanoate is sourced from PubChem (CID 58918288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).