[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate

C44H40N2O4 — CID 21360304

IUPAC[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(COC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H40N2O4/c1-31-5-17-39(18-6-31)45(41-21-9-35(10-22-41)29-49-33(3)47)43-25-13-37(14-26-43)38-15-27-44(28-16-38)46(40-19-7-32(2)8-20-40)42-23-11-36(12-24-42)30-50-34(4)48/h5-28H,29-30H2,1-4H3
InChIKeyIFTLWWGLLJZDJJ-UHFFFAOYSA-N
MW660.81 g/mol
LogP11.04
Rot. Bonds11

About [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate

[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate (PubChem CID 21360304) has the molecular formula C44H40N2O4 and a molecular weight of 660.81 g/mol. Its IUPAC name is [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate
PubChem CID21360304
Molecular FormulaC44H40N2O4
Molecular Weight660.81 g/mol
Exact Mass660.30
IUPAC Name[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(COC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H40N2O4/c1-31-5-17-39(18-6-31)45(41-21-9-35(10-22-41)29-49-33(3)47)43-25-13-37(14-26-43)38-15-27-44(28-16-38)46(40-19-7-32(2)8-20-40)42-23-11-36(12-24-42)30-50-34(4)48/h5-28H,29-30H2,1-4H3
InChIKeyIFTLWWGLLJZDJJ-UHFFFAOYSA-N
XLogP11.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate with MolForge

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Related Compounds

[4-[4-(acetyloxymethyl)-N-[4-(4-methylphenyl)phenyl]anilino]phenyl]methyl acetate
CID 59801354
[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999
[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate
CID 59801352
[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate
CID 70808950
methyl formate;(4-methylphenyl)methyl acetate
CID 143607807
[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol
CID 68881964
(4-fluorophenyl)methyl acetate
CID 14793785

Frequently Asked Questions

What is the IUPAC name of [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate?
The IUPAC name of [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate (CID 21360304) is [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate.
What is the SMILES notation for [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate?
The canonical SMILES for [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate is CC(=O)OCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(COC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate?
The InChIKey is IFTLWWGLLJZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2O4/c1-31-5-17-39(18-6-31)45(41-21-9-35(10-22-41)29-49-33(3)47)43-25-13-37(14-26-43)38-15-27-44(28-16-38)46(40-19-7-32(2)8-20-40)42-23-11-36(12-24-42)30-50-34(4)48/h5-28H,29-30H2,1-4H3.
What are the key properties of [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate?
[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate has a molecular weight of 660.81 g/mol, XLogP of 11.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate is sourced from PubChem (CID 21360304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).