1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol

C20H22N2O3 — CID 91080569

IUPAC1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
SMILESCC(C)Oc1ccc(-c2cc(O)n(CNc3ccccc3)c2O)cc1
InChIInChI=1S/C20H22N2O3/c1-14(2)25-17-10-8-15(9-11-17)18-12-19(23)22(20(18)24)13-21-16-6-4-3-5-7-16/h3-12,14,21,23-24H,13H2,1-2H3
InChIKeyDGMAVLOACJRIDL-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.42
Rot. Bonds6

About 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol

1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol (PubChem CID 91080569) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
PubChem CID91080569
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
SMILESCC(C)Oc1ccc(-c2cc(O)n(CNc3ccccc3)c2O)cc1
InChIInChI=1S/C20H22N2O3/c1-14(2)25-17-10-8-15(9-11-17)18-12-19(23)22(20(18)24)13-21-16-6-4-3-5-7-16/h3-12,14,21,23-24H,13H2,1-2H3
InChIKeyDGMAVLOACJRIDL-UHFFFAOYSA-N
XLogP4.42
TPSA66.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol?
The IUPAC name of 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol (CID 91080569) is 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol is CC(C)Oc1ccc(-c2cc(O)n(CNc3ccccc3)c2O)cc1.
What is the InChIKey of 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol?
The InChIKey is DGMAVLOACJRIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14(2)25-17-10-8-15(9-11-17)18-12-19(23)22(20(18)24)13-21-16-6-4-3-5-7-16/h3-12,14,21,23-24H,13H2,1-2H3.
What are the key properties of 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol?
1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol has a molecular weight of 338.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol is sourced from PubChem (CID 91080569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).