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

C27H25NO4 — CID 101332185

IUPAC2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol
SMILESCc1ccc(Oc2cccc(N(c3ccc(C)c(O)c3)c3ccc(C)c(O)c3)c2)c(O)c1
InChIInChI=1S/C27H25NO4/c1-17-7-12-27(26(31)13-17)32-23-6-4-5-20(14-23)28(21-10-8-18(2)24(29)15-21)22-11-9-19(3)25(30)16-22/h4-16,29-31H,1-3H3
InChIKeyONFWWDMTYPKLSJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP6.99
Rot. Bonds5

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

2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol (PubChem CID 101332185) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol.

Molecular Properties

Compound Name2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol
PubChem CID101332185
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol
SMILESCc1ccc(Oc2cccc(N(c3ccc(C)c(O)c3)c3ccc(C)c(O)c3)c2)c(O)c1
InChIInChI=1S/C27H25NO4/c1-17-7-12-27(26(31)13-17)32-23-6-4-5-20(14-23)28(21-10-8-18(2)24(29)15-21)22-11-9-19(3)25(30)16-22/h4-16,29-31H,1-3H3
InChIKeyONFWWDMTYPKLSJ-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-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol
CID 101332083
5-(N-(3-hydroxy-4-methylphenyl)-4-methylanilino)-2-methylphenol
CID 170298628
2-(3-methylphenoxy)phenol
CID 22051950
3-hydroxy-4-(3-methylphenoxy)benzonitrile
CID 143183163
N-[4-(4-methylphenyl)phenyl]-N-phenyl-3-[4-(N-phenylanilino)phenoxy]aniline
CID 71009566
3-methoxy-N-(3-methoxyphenyl)-N-(4-methylphenyl)aniline
CID 23399554
2,5-dimethylphenol;ethane
CID 143419778
bis(2,5-dimethylphenol);dihydrochloride
CID 70596946
2,5-dimethylphenol;samarium
CID 87732062
3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol
CID 101332105
4-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenoxy]-3-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 57041679
2-[3-(dimethylamino)phenoxy]-4-methylaniline
CID 26189579

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol?
The IUPAC name of 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol (CID 101332185) is 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol.
What is the SMILES notation for 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol?
The canonical SMILES for 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol is Cc1ccc(Oc2cccc(N(c3ccc(C)c(O)c3)c3ccc(C)c(O)c3)c2)c(O)c1.
What is the InChIKey of 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol?
The InChIKey is ONFWWDMTYPKLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-7-12-27(26(31)13-17)32-23-6-4-5-20(14-23)28(21-10-8-18(2)24(29)15-21)22-11-9-19(3)25(30)16-22/h4-16,29-31H,1-3H3.
What are the key properties of 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol?
2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-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 2-[3-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol is sourced from PubChem (CID 101332185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).