2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol

C27H25NO4 — CID 101332083

IUPAC2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol
SMILESCc1ccc(N(c2cccc(Oc3cc(O)ccc3C)c2)c2ccc(C)cc2O)c(O)c1
InChIInChI=1S/C27H25NO4/c1-17-7-11-23(25(30)13-17)28(24-12-8-18(2)14-26(24)31)20-5-4-6-22(15-20)32-27-16-21(29)10-9-19(27)3/h4-16,29-31H,1-3H3
InChIKeyMJSBUOMCRCSMAT-UHFFFAOYSA-N
MW427.50 g/mol
LogP6.99
Rot. Bonds5

About 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol

2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol (PubChem CID 101332083) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol.

Molecular Properties

Compound Name2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol
PubChem CID101332083
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol
SMILESCc1ccc(N(c2cccc(Oc3cc(O)ccc3C)c2)c2ccc(C)cc2O)c(O)c1
InChIInChI=1S/C27H25NO4/c1-17-7-11-23(25(30)13-17)28(24-12-8-18(2)14-26(24)31)20-5-4-6-22(15-20)32-27-16-21(29)10-9-19(27)3/h4-16,29-31H,1-3H3
InChIKeyMJSBUOMCRCSMAT-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-(3-hydroxy-N-(3-hydroxy-4-methylphenyl)-4-methylanilino)phenoxy]-5-methylphenol
CID 101332185
2-[2-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-6-methylphenyl)anilino]-3-methylphenol
CID 101332142
3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol
CID 101332105
2-(3-methylphenoxy)phenol
CID 22051950
3-methoxy-N-(3-methoxyphenyl)-N-(4-methylphenyl)aniline
CID 23399554
2-[3-(dimethylamino)phenoxy]-4-methylaniline
CID 26189579
2,3-bis(3-methylphenoxy)phenol
CID 139940679
2,4-bis(3-methylphenoxy)phenol
CID 139941781
3-hydroxy-4-(3-methylphenoxy)benzonitrile
CID 143183163
1,4-bis(2,5-dimethylphenoxy)-2-methylbenzene
CID 160687040
N-[4-(4-methylphenyl)phenyl]-N-phenyl-3-[4-(N-phenylanilino)phenoxy]aniline
CID 71009566
2,5-dimethylphenol;4-methylphenol
CID 67649093

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol?
The IUPAC name of 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol (CID 101332083) is 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol.
What is the SMILES notation for 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol?
The canonical SMILES for 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol is Cc1ccc(N(c2cccc(Oc3cc(O)ccc3C)c2)c2ccc(C)cc2O)c(O)c1.
What is the InChIKey of 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol?
The InChIKey is MJSBUOMCRCSMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-7-11-23(25(30)13-17)28(24-12-8-18(2)14-26(24)31)20-5-4-6-22(15-20)32-27-16-21(29)10-9-19(27)3/h4-16,29-31H,1-3H3.
What are the key properties of 2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol?
2-[3-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-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-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)anilino]-5-methylphenol is sourced from PubChem (CID 101332083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).