[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

C57H55NO6 — CID 23561489

IUPAC[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
SMILESCOc1ccc(C(C)(Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C57H55NO6/c1-40-9-23-48(24-10-40)58(49-25-11-41(2)12-26-49)50-27-13-43(14-28-50)39-56(4,44-15-29-51(61-5)30-16-44)45-17-31-53(32-18-45)63-55(60)64-54-35-21-47(22-36-54)57(37-7-6-8-38-57)46-19-33-52(34-20-46)62-42(3)59/h9-36H,6-8,37-39H2,1-5H3
InChIKeyQVZFMPIPIDWWRK-UHFFFAOYSA-N
MW850.07 g/mol
LogP14.08
Rot. Bonds13

About [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (PubChem CID 23561489) has the molecular formula C57H55NO6 and a molecular weight of 850.07 g/mol. Its IUPAC name is [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
PubChem CID23561489
Molecular FormulaC57H55NO6
Molecular Weight850.07 g/mol
Exact Mass849.40
IUPAC Name[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
SMILESCOc1ccc(C(C)(Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C57H55NO6/c1-40-9-23-48(24-10-40)58(49-25-11-41(2)12-26-49)50-27-13-43(14-28-50)39-56(4,44-15-29-51(61-5)30-16-44)45-17-31-53(32-18-45)63-55(60)64-54-35-21-47(22-36-54)57(37-7-6-8-38-57)46-19-33-52(34-20-46)62-42(3)59/h9-36H,6-8,37-39H2,1-5H3
InChIKeyQVZFMPIPIDWWRK-UHFFFAOYSA-N
XLogP14.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.07
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 59061621
[4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 20582060
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
CID 91405269
[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-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 20609231
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 58760893
[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate
CID 58814424
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[2-(4-methoxyphenyl)-1-phenylpropan-2-yl]phenyl] acetate
CID 170110421
[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 91379114

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The IUPAC name of [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (CID 23561489) is [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.
What is the SMILES notation for [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The canonical SMILES for [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is COc1ccc(C(C)(Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(C)=O)cc5)CCCCC4)cc3)cc2)cc1.
What is the InChIKey of [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The InChIKey is QVZFMPIPIDWWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55NO6/c1-40-9-23-48(24-10-40)58(49-25-11-41(2)12-26-49)50-27-13-43(14-28-50)39-56(4,44-15-29-51(61-5)30-16-44)45-17-31-53(32-18-45)63-55(60)64-54-35-21-47(22-36-54)57(37-7-6-8-38-57)46-19-33-52(34-20-46)62-42(3)59/h9-36H,6-8,37-39H2,1-5H3.
What are the key properties of [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate has a molecular weight of 850.07 g/mol, XLogP of 14.08, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is sourced from PubChem (CID 23561489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).