3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol

C36H28N2O4 — CID 14716230

IUPAC3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol
SMILESOc1cccc(N(c2ccc(-c3ccc(N(c4cccc(O)c4)c4cccc(O)c4)cc3)cc2)c2cccc(O)c2)c1
InChIInChI=1S/C36H28N2O4/c39-33-9-1-5-29(21-33)37(30-6-2-10-34(40)22-30)27-17-13-25(14-18-27)26-15-19-28(20-16-26)38(31-7-3-11-35(41)23-31)32-8-4-12-36(42)24-32/h1-24,39-42H
InChIKeyBRSYFTBOFUWCPX-UHFFFAOYSA-N
MW552.63 g/mol
LogP9.12
Rot. Bonds7

About 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol

3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol (PubChem CID 14716230) has the molecular formula C36H28N2O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol.

Molecular Properties

Compound Name3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol
PubChem CID14716230
Molecular FormulaC36H28N2O4
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC Name3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol
SMILESOc1cccc(N(c2ccc(-c3ccc(N(c4cccc(O)c4)c4cccc(O)c4)cc3)cc2)c2cccc(O)c2)c1
InChIInChI=1S/C36H28N2O4/c39-33-9-1-5-29(21-33)37(30-6-2-10-34(40)22-30)27-17-13-25(14-18-27)26-15-19-28(20-16-26)38(31-7-3-11-35(41)23-31)32-8-4-12-36(42)24-32/h1-24,39-42H
InChIKeyBRSYFTBOFUWCPX-UHFFFAOYSA-N
XLogP9.12
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol?
The IUPAC name of 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol (CID 14716230) is 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol.
What is the SMILES notation for 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol?
The canonical SMILES for 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol is Oc1cccc(N(c2ccc(-c3ccc(N(c4cccc(O)c4)c4cccc(O)c4)cc3)cc2)c2cccc(O)c2)c1.
What is the InChIKey of 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol?
The InChIKey is BRSYFTBOFUWCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4/c39-33-9-1-5-29(21-33)37(30-6-2-10-34(40)22-30)27-17-13-25(14-18-27)26-15-19-28(20-16-26)38(31-7-3-11-35(41)23-31)32-8-4-12-36(42)24-32/h1-24,39-42H.
What are the key properties of 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol?
3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol has a molecular weight of 552.63 g/mol, XLogP of 9.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-hydroxy-N-(3-hydroxyphenyl)anilino)phenyl]-N-(3-hydroxyphenyl)anilino]phenol is sourced from PubChem (CID 14716230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).