3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol

C27H25NO4 — CID 101332169

IUPAC3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol
SMILESCc1cc(O)cc(Oc2ccccc2N(c2cccc(O)c2C)c2cccc(O)c2C)c1
InChIInChI=1S/C27H25NO4/c1-17-14-20(29)16-21(15-17)32-27-13-5-4-8-24(27)28(22-9-6-11-25(30)18(22)2)23-10-7-12-26(31)19(23)3/h4-16,29-31H,1-3H3
InChIKeyIKHBACNHILSCSB-UHFFFAOYSA-N
MW427.50 g/mol
LogP6.99
Rot. Bonds5

About 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol

3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol (PubChem CID 101332169) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol.

Molecular Properties

Compound Name3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol
PubChem CID101332169
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol
SMILESCc1cc(O)cc(Oc2ccccc2N(c2cccc(O)c2C)c2cccc(O)c2C)c1
InChIInChI=1S/C27H25NO4/c1-17-14-20(29)16-21(15-17)32-27-13-5-4-8-24(27)28(22-9-6-11-25(30)18(22)2)23-10-7-12-26(31)19(23)3/h4-16,29-31H,1-3H3
InChIKeyIKHBACNHILSCSB-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-[2-(3-hydroxy-5-methylphenoxy)-N-(2-hydroxy-5-methylphenyl)anilino]-4-methylphenol
CID 101332109
2-[2-(2-hydroxy-4-methylphenoxy)-N-(2-hydroxy-5-methylphenyl)anilino]-4-methylphenol
CID 101332094
2-[4-(3-hydroxy-N-(3-hydroxy-2-methylphenyl)-2-methylanilino)phenoxy]-6-methylphenol
CID 101332153
2-(3-methylphenoxy)phenol
CID 22051950
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
3-[4-(2-hydroxy-N-(2-hydroxy-5-methylphenyl)-5-methylanilino)phenoxy]-2-methylphenol
CID 101332105
2-[2-(5-hydroxy-2-methylphenoxy)-N-(2-hydroxy-6-methylphenyl)anilino]-3-methylphenol
CID 101332142
2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile
CID 107680457
3-methyl-5-pyrimidin-2-yloxyphenol
CID 107680712
5-(2,3-dihydroxyphenoxy)benzene-1,2,3-triol
CID 19426542
2-methylbenzene-1,3-diol
CID 139200813
3-(1,2,4-benzotriazin-3-yloxy)-5-methylphenol
CID 107680810

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol?
The IUPAC name of 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol (CID 101332169) is 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol.
What is the SMILES notation for 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol?
The canonical SMILES for 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol is Cc1cc(O)cc(Oc2ccccc2N(c2cccc(O)c2C)c2cccc(O)c2C)c1.
What is the InChIKey of 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol?
The InChIKey is IKHBACNHILSCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-14-20(29)16-21(15-17)32-27-13-5-4-8-24(27)28(22-9-6-11-25(30)18(22)2)23-10-7-12-26(31)19(23)3/h4-16,29-31H,1-3H3.
What are the key properties of 3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol?
3-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-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-(3-hydroxy-N-[2-(3-hydroxy-5-methylphenoxy)phenyl]-2-methylanilino)-2-methylphenol is sourced from PubChem (CID 101332169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).