2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol

C27H25NO4 — CID 101332153

IUPAC2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol
SMILESCc1cccc(Oc2ccc(N(c3cccc(O)c3C)c3cccc(O)c3C)cc2)c1O
InChIInChI=1S/C27H25NO4/c1-17-7-4-12-26(27(17)31)32-21-15-13-20(14-16-21)28(22-8-5-10-24(29)18(22)2)23-9-6-11-25(30)19(23)3/h4-16,29-31H,1-3H3
InChIKeySWMWNTDNVCWUDW-UHFFFAOYSA-N
MW427.50 g/mol
LogP6.99
Rot. Bonds5

About 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol

2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol (PubChem CID 101332153) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol.

Molecular Properties

Compound Name2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol
PubChem CID101332153
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol
SMILESCc1cccc(Oc2ccc(N(c3cccc(O)c3C)c3cccc(O)c3C)cc2)c1O
InChIInChI=1S/C27H25NO4/c1-17-7-4-12-26(27(17)31)32-21-15-13-20(14-16-21)28(22-8-5-10-24(29)18(22)2)23-9-6-11-25(30)19(23)3/h4-16,29-31H,1-3H3
InChIKeySWMWNTDNVCWUDW-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

3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol
CID 101332105
2-(4-hydroxy-3-methylphenoxy)-6-methylphenol
CID 66844209
4-(2,3-dimethylphenoxy)-N,N-dimethylaniline
CID 59069197
3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol
CID 101332169
2-methyl-3-(4-propan-2-ylphenoxy)phenol
CID 91567072
2-ethoxy-6-methylphenol
CID 14911944
2-(2-fluorophenoxy)-6-methylphenol
CID 20513456
2-methyl-3-pyridin-4-yloxyphenol
CID 60871245
2-methylbenzene-1,3-diol
CID 139200813
2-[2-(2-hydroxy-3-methylphenoxy)ethoxy]-6-methylphenol
CID 174709972
[4-(2,3-dimethylphenoxy)phenyl]methanol
CID 28946045
3-methylbenzene-1,2-diol
CID 135381405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol?
The IUPAC name of 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol (CID 101332153) is 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol.
What is the SMILES notation for 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol?
The canonical SMILES for 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol is Cc1cccc(Oc2ccc(N(c3cccc(O)c3C)c3cccc(O)c3C)cc2)c1O.
What is the InChIKey of 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol?
The InChIKey is SWMWNTDNVCWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-7-4-12-26(27(17)31)32-21-15-13-20(14-16-21)28(22-8-5-10-24(29)18(22)2)23-9-6-11-25(30)19(23)3/h4-16,29-31H,1-3H3.
What are the key properties of 2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol?
2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-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-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol is sourced from PubChem (CID 101332153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).