4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine

C46H42N4O6 — CID 54565437

IUPAC4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine
SMILESCOc1ccc(Nc2ccc(Oc3cccc(Oc4ccc(Nc5ccc(OC)cc5)cc4Nc4ccc(OC)cc4)c3)c(Nc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C46H42N4O6/c1-51-37-18-8-31(9-19-37)47-35-16-26-45(43(28-35)49-33-12-22-39(53-3)23-13-33)55-41-6-5-7-42(30-41)56-46-27-17-36(48-32-10-20-38(52-2)21-11-32)29-44(46)50-34-14-24-40(54-4)25-15-34/h5-30,47-50H,1-4H3
InChIKeyZTMKKYNZMZXSGN-UHFFFAOYSA-N
MW746.86 g/mol
LogP12.28
Rot. Bonds16

About 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine

4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine (PubChem CID 54565437) has the molecular formula C46H42N4O6 and a molecular weight of 746.86 g/mol. Its IUPAC name is 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine
PubChem CID54565437
Molecular FormulaC46H42N4O6
Molecular Weight746.86 g/mol
Exact Mass746.31
IUPAC Name4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine
SMILESCOc1ccc(Nc2ccc(Oc3cccc(Oc4ccc(Nc5ccc(OC)cc5)cc4Nc4ccc(OC)cc4)c3)c(Nc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C46H42N4O6/c1-51-37-18-8-31(9-19-37)47-35-16-26-45(43(28-35)49-33-12-22-39(53-3)23-13-33)55-41-6-5-7-42(30-41)56-46-27-17-36(48-32-10-20-38(52-2)21-11-32)29-44(46)50-34-14-24-40(54-4)25-15-34/h5-30,47-50H,1-4H3
InChIKeyZTMKKYNZMZXSGN-UHFFFAOYSA-N
XLogP12.28
TPSA103.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 512.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine?
The IUPAC name of 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine (CID 54565437) is 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine.
What is the SMILES notation for 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine?
The canonical SMILES for 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine is COc1ccc(Nc2ccc(Oc3cccc(Oc4ccc(Nc5ccc(OC)cc5)cc4Nc4ccc(OC)cc4)c3)c(Nc3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine?
The InChIKey is ZTMKKYNZMZXSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O6/c1-51-37-18-8-31(9-19-37)47-35-16-26-45(43(28-35)49-33-12-22-39(53-3)23-13-33)55-41-6-5-7-42(30-41)56-46-27-17-36(48-32-10-20-38(52-2)21-11-32)29-44(46)50-34-14-24-40(54-4)25-15-34/h5-30,47-50H,1-4H3.
What are the key properties of 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine?
4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine has a molecular weight of 746.86 g/mol, XLogP of 12.28, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,4-bis(4-methoxyanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-diamine is sourced from PubChem (CID 54565437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).