[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate

C56H55NO6 — CID 59104791

IUPAC[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate
SMILESCOc1ccc(C(C)(c2ccc(OC(=O)COc3ccc(C(C)(C)c4ccc(OC(C)=O)c(C)c4)cc3C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C56H55NO6/c1-37-10-22-47(23-11-37)57(48-24-12-38(2)13-25-48)49-26-14-42(15-27-49)56(8,43-16-28-50(60-9)29-17-43)44-18-30-51(31-19-44)63-54(59)36-61-52-32-20-45(34-39(52)3)55(6,7)46-21-33-53(40(4)35-46)62-41(5)58/h10-35H,36H2,1-9H3
InChIKeyLZJWRJZQIMMQDC-UHFFFAOYSA-N
MW838.06 g/mol
LogP12.99
Rot. Bonds14

About [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate

[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate (PubChem CID 59104791) has the molecular formula C56H55NO6 and a molecular weight of 838.06 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate
PubChem CID59104791
Molecular FormulaC56H55NO6
Molecular Weight838.06 g/mol
Exact Mass837.40
IUPAC Name[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate
SMILESCOc1ccc(C(C)(c2ccc(OC(=O)COc3ccc(C(C)(C)c4ccc(OC(C)=O)c(C)c4)cc3C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C56H55NO6/c1-37-10-22-47(23-11-37)57(48-24-12-38(2)13-25-48)49-26-14-42(15-27-49)56(8,43-16-28-50(60-9)29-17-43)44-18-30-51(31-19-44)63-54(59)36-61-52-32-20-45(34-39(52)3)55(6,7)46-21-33-53(40(4)35-46)62-41(5)58/h10-35H,36H2,1-9H3
InChIKeyLZJWRJZQIMMQDC-UHFFFAOYSA-N
XLogP12.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.06
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenoxy]acetate
CID 20754204
[4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 59047681
[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
CID 59937331
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 16550880
[4-[2-[4-[3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 20709029
(4-methoxyphenyl) 2-[4-(2-phenylpropan-2-yl)phenoxy]acetate
CID 1194399
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
CID 59061605
1-methoxy-4-[1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-1-(4-methylphenyl)ethyl]benzene
CID 118446717
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 89403263

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate?
The IUPAC name of [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate (CID 59104791) is [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate is COc1ccc(C(C)(c2ccc(OC(=O)COc3ccc(C(C)(C)c4ccc(OC(C)=O)c(C)c4)cc3C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate?
The InChIKey is LZJWRJZQIMMQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55NO6/c1-37-10-22-47(23-11-37)57(48-24-12-38(2)13-25-48)49-26-14-42(15-27-49)56(8,43-16-28-50(60-9)29-17-43)44-18-30-51(31-19-44)63-54(59)36-61-52-32-20-45(34-39(52)3)55(6,7)46-21-33-53(40(4)35-46)62-41(5)58/h10-35H,36H2,1-9H3.
What are the key properties of [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate?
[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate has a molecular weight of 838.06 g/mol, XLogP of 12.99, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]phenyl] 2-[4-[2-(4-acetyloxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]acetate is sourced from PubChem (CID 59104791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).