4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol

C27H22N2O2 — CID 143599411

IUPAC4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
SMILESCOc1cccc(-c2cccc(C3(c4ccc(O)cc4)N=C(N)c4ccccc43)c2)c1
InChIInChI=1S/C27H22N2O2/c1-31-23-9-5-7-19(17-23)18-6-4-8-21(16-18)27(20-12-14-22(30)15-13-20)25-11-3-2-10-24(25)26(28)29-27/h2-17,30H,1H3,(H2,28,29)
InChIKeyRUBNVPBEACEGDZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.08
Rot. Bonds4

About 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol

4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol (PubChem CID 143599411) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol.

Molecular Properties

Compound Name4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
PubChem CID143599411
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
SMILESCOc1cccc(-c2cccc(C3(c4ccc(O)cc4)N=C(N)c4ccccc43)c2)c1
InChIInChI=1S/C27H22N2O2/c1-31-23-9-5-7-19(17-23)18-6-4-8-21(16-18)27(20-12-14-22(30)15-13-20)25-11-3-2-10-24(25)26(28)29-27/h2-17,30H,1H3,(H2,28,29)
InChIKeyRUBNVPBEACEGDZ-UHFFFAOYSA-N
XLogP5.08
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol?
The IUPAC name of 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol (CID 143599411) is 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol.
What is the SMILES notation for 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol?
The canonical SMILES for 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol is COc1cccc(-c2cccc(C3(c4ccc(O)cc4)N=C(N)c4ccccc43)c2)c1.
What is the InChIKey of 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol?
The InChIKey is RUBNVPBEACEGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-31-23-9-5-7-19(17-23)18-6-4-8-21(16-18)27(20-12-14-22(30)15-13-20)25-11-3-2-10-24(25)26(28)29-27/h2-17,30H,1H3,(H2,28,29).
What are the key properties of 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol?
4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol has a molecular weight of 406.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol is sourced from PubChem (CID 143599411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).