3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol

C27H25NO4 — CID 101332105

IUPAC3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol
SMILESCc1ccc(O)c(N(c2ccc(Oc3cccc(O)c3C)cc2)c2cc(C)ccc2O)c1
InChIInChI=1S/C27H25NO4/c1-17-7-13-25(30)22(15-17)28(23-16-18(2)8-14-26(23)31)20-9-11-21(12-10-20)32-27-6-4-5-24(29)19(27)3/h4-16,29-31H,1-3H3
InChIKeyPERNTOAIULTZRF-UHFFFAOYSA-N
MW427.50 g/mol
LogP6.99
Rot. Bonds5

About 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol

3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol (PubChem CID 101332105) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol.

Molecular Properties

Compound Name3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol
PubChem CID101332105
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol
SMILESCc1ccc(O)c(N(c2ccc(Oc3cccc(O)c3C)cc2)c2cc(C)ccc2O)c1
InChIInChI=1S/C27H25NO4/c1-17-7-13-25(30)22(15-17)28(23-16-18(2)8-14-26(23)31)20-9-11-21(12-10-20)32-27-6-4-5-24(29)19(27)3/h4-16,29-31H,1-3H3
InChIKeyPERNTOAIULTZRF-UHFFFAOYSA-N
XLogP6.99
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol
CID 101332153
2-[2-(2-hydroxy-4-methylphenoxy)-N-(2-hydroxy-5-methylphenyl)anilino]-4-methylphenol
CID 101332094
2-[2-(3-hydroxy-5-methylphenoxy)-N-(2-hydroxy-5-methylphenyl)anilino]-4-methylphenol
CID 101332109
2-methyl-3-(4-propan-2-ylphenoxy)phenol
CID 91567072
2-methyl-3-pyridin-4-yloxyphenol
CID 60871245
2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol
CID 101332185
3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol
CID 101332169
4-(2,3-dimethylphenoxy)-N,N-dimethylaniline
CID 59069197
2,4-bis(3-methylphenoxy)phenol
CID 139941781
2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol
CID 101332083
2-(3-methylphenoxy)phenol
CID 22051950
1,5-bis(4-methylphenoxy)naphthalene;methane
CID 159940982

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol?
The IUPAC name of 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol (CID 101332105) is 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol.
What is the SMILES notation for 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol?
The canonical SMILES for 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol is Cc1ccc(O)c(N(c2ccc(Oc3cccc(O)c3C)cc2)c2cc(C)ccc2O)c1.
What is the InChIKey of 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol?
The InChIKey is PERNTOAIULTZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-7-13-25(30)22(15-17)28(23-16-18(2)8-14-26(23)31)20-9-11-21(12-10-20)32-27-6-4-5-24(29)19(27)3/h4-16,29-31H,1-3H3.
What are the key properties of 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol?
3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol has a molecular weight of 427.50 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol is sourced from PubChem (CID 101332105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).