2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol

C39H29NO3 — CID 22979018

IUPAC2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol
SMILESCc1ccc(Oc2ccc(-c3c4ccccc4c(-c4ccc(Oc5ccc(N)c(O)c5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C39H29NO3/c1-25-10-16-28(17-11-25)42-29-18-12-26(13-19-29)38-32-6-2-4-8-34(32)39(35-9-5-3-7-33(35)38)27-14-20-30(21-15-27)43-31-22-23-36(40)37(41)24-31/h2-24,41H,40H2,1H3
InChIKeyWVDCTJVIGWRRMK-UHFFFAOYSA-N
MW559.67 g/mol
LogP10.51
Rot. Bonds6

About 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol

2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol (PubChem CID 22979018) has the molecular formula C39H29NO3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol.

Molecular Properties

Compound Name2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol
PubChem CID22979018
Molecular FormulaC39H29NO3
Molecular Weight559.67 g/mol
Exact Mass559.21
IUPAC Name2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol
SMILESCc1ccc(Oc2ccc(-c3c4ccccc4c(-c4ccc(Oc5ccc(N)c(O)c5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C39H29NO3/c1-25-10-16-28(17-11-25)42-29-18-12-26(13-19-29)38-32-6-2-4-8-34(32)39(35-9-5-3-7-33(35)38)27-14-20-30(21-15-27)43-31-22-23-36(40)37(41)24-31/h2-24,41H,40H2,1H3
InChIKeyWVDCTJVIGWRRMK-UHFFFAOYSA-N
XLogP10.51
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol?
The IUPAC name of 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol (CID 22979018) is 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol.
What is the SMILES notation for 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol?
The canonical SMILES for 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol is Cc1ccc(Oc2ccc(-c3c4ccccc4c(-c4ccc(Oc5ccc(N)c(O)c5)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol?
The InChIKey is WVDCTJVIGWRRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29NO3/c1-25-10-16-28(17-11-25)42-29-18-12-26(13-19-29)38-32-6-2-4-8-34(32)39(35-9-5-3-7-33(35)38)27-14-20-30(21-15-27)43-31-22-23-36(40)37(41)24-31/h2-24,41H,40H2,1H3.
What are the key properties of 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol?
2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol has a molecular weight of 559.67 g/mol, XLogP of 10.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[10-[4-(4-methylphenoxy)phenyl]anthracen-9-yl]phenoxy]phenol is sourced from PubChem (CID 22979018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).