3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione

C20H18N2O4 — CID 11997596

IUPAC3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(NC3(c4cccc(O)c4)CC3)c(=O)c2=O)ccc1O
InChIInChI=1S/C20H18N2O4/c1-11-9-13(5-6-15(11)24)21-16-17(19(26)18(16)25)22-20(7-8-20)12-3-2-4-14(23)10-12/h2-6,9-10,21-24H,7-8H2,1H3
InChIKeyUUHKVWFEMOSFET-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.85
Rot. Bonds5

About 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione

3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 11997596) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID11997596
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(NC3(c4cccc(O)c4)CC3)c(=O)c2=O)ccc1O
InChIInChI=1S/C20H18N2O4/c1-11-9-13(5-6-15(11)24)21-16-17(19(26)18(16)25)22-20(7-8-20)12-3-2-4-14(23)10-12/h2-6,9-10,21-24H,7-8H2,1H3
InChIKeyUUHKVWFEMOSFET-UHFFFAOYSA-N
XLogP2.85
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione (CID 11997596) is 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione is Cc1cc(Nc2c(NC3(c4cccc(O)c4)CC3)c(=O)c2=O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is UUHKVWFEMOSFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-11-9-13(5-6-15(11)24)21-16-17(19(26)18(16)25)22-20(7-8-20)12-3-2-4-14(23)10-12/h2-6,9-10,21-24H,7-8H2,1H3.
What are the key properties of 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione?
3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 350.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methylanilino)-4-[[1-(3-hydroxyphenyl)cyclopropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11997596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).