[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate

C47H40N2O6S — CID 144857344

IUPAC[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC(C)=O)cc5)cc4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C47H40N2O6S/c1-31-5-11-35(12-6-31)48(40-21-27-43(28-22-40)55-32(2)50)36-13-7-33(8-14-36)46-44-45(54-30-29-53-44)47(56-46)34-9-15-37(16-10-34)49(38-17-23-41(51-3)24-18-38)39-19-25-42(52-4)26-20-39/h5-28H,29-30H2,1-4H3
InChIKeyJMWBCSXHOHDPMQ-UHFFFAOYSA-N
MW760.91 g/mol
LogP12.04
Rot. Bonds11

About [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate

[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate (PubChem CID 144857344) has the molecular formula C47H40N2O6S and a molecular weight of 760.91 g/mol. Its IUPAC name is [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate.

Molecular Properties

Compound Name[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate
PubChem CID144857344
Molecular FormulaC47H40N2O6S
Molecular Weight760.91 g/mol
Exact Mass760.26
IUPAC Name[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC(C)=O)cc5)cc4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C47H40N2O6S/c1-31-5-11-35(12-6-31)48(40-21-27-43(28-22-40)55-32(2)50)36-13-7-33(8-14-36)46-44-45(54-30-29-53-44)47(56-46)34-9-15-37(16-10-34)49(38-17-23-41(51-3)24-18-38)39-19-25-42(52-4)26-20-39/h5-28H,29-30H2,1-4H3
InChIKeyJMWBCSXHOHDPMQ-UHFFFAOYSA-N
XLogP12.04
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate with MolForge

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Related Compounds

5,7-bis(4-methylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 102336686
[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
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]-N,N-bis[4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]phenyl]aniline
CID 121305216
4-[4-hexyl-5-[5-[3-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132518710
4-[5-[4-[4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]-N-[4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-3,4-diethylthiophen-2-yl]phenol
CID 145071325
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
(4-methylphenyl) acetate;zinc
CID 159589232
[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-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 101398325
[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58520185
[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

Frequently Asked Questions

What is the IUPAC name of [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate?
The IUPAC name of [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate (CID 144857344) is [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate.
What is the SMILES notation for [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate?
The canonical SMILES for [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC(C)=O)cc5)cc4)c4c3OCCO4)cc2)cc1.
What is the InChIKey of [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate?
The InChIKey is JMWBCSXHOHDPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N2O6S/c1-31-5-11-35(12-6-31)48(40-21-27-43(28-22-40)55-32(2)50)36-13-7-33(8-14-36)46-44-45(54-30-29-53-44)47(56-46)34-9-15-37(16-10-34)49(38-17-23-41(51-3)24-18-38)39-19-25-42(52-4)26-20-39/h5-28H,29-30H2,1-4H3.
What are the key properties of [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate?
[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate has a molecular weight of 760.91 g/mol, XLogP of 12.04, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate is sourced from PubChem (CID 144857344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).