2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol

C24H22N2O4 — CID 139971034

IUPAC2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol
SMILESNc1ccc(OC2C=CC=CC2(Oc2ccc(N)c(O)c2)c2ccccc2)cc1O
InChIInChI=1S/C24H22N2O4/c25-19-11-9-17(14-21(19)27)29-23-8-4-5-13-24(23,16-6-2-1-3-7-16)30-18-10-12-20(26)22(28)15-18/h1-15,23,27-28H,25-26H2
InChIKeyFWVVOEUQDBIYKR-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.11
Rot. Bonds5

About 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol

2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol (PubChem CID 139971034) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol.

Molecular Properties

Compound Name2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol
PubChem CID139971034
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol
SMILESNc1ccc(OC2C=CC=CC2(Oc2ccc(N)c(O)c2)c2ccccc2)cc1O
InChIInChI=1S/C24H22N2O4/c25-19-11-9-17(14-21(19)27)29-23-8-4-5-13-24(23,16-6-2-1-3-7-16)30-18-10-12-20(26)22(28)15-18/h1-15,23,27-28H,25-26H2
InChIKeyFWVVOEUQDBIYKR-UHFFFAOYSA-N
XLogP4.11
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol?
The IUPAC name of 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol (CID 139971034) is 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol.
What is the SMILES notation for 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol?
The canonical SMILES for 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol is Nc1ccc(OC2C=CC=CC2(Oc2ccc(N)c(O)c2)c2ccccc2)cc1O.
What is the InChIKey of 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol?
The InChIKey is FWVVOEUQDBIYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c25-19-11-9-17(14-21(19)27)29-23-8-4-5-13-24(23,16-6-2-1-3-7-16)30-18-10-12-20(26)22(28)15-18/h1-15,23,27-28H,25-26H2.
What are the key properties of 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol?
2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol has a molecular weight of 402.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[6-(4-amino-3-hydroxyphenoxy)-6-phenylcyclohexa-2,4-dien-1-yl]oxyphenol is sourced from PubChem (CID 139971034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).