3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione

C19H15N3O4 — CID 59068196

IUPAC3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione
SMILES[C-]#[N+]c1ccc(Nc2c(Nc3ccccc3OCC)c(=O)c2=O)c(O)c1
InChIInChI=1S/C19H15N3O4/c1-3-26-15-7-5-4-6-13(15)22-17-16(18(24)19(17)25)21-12-9-8-11(20-2)10-14(12)23/h4-10,21-23H,3H2,1H3
InChIKeyZBCGIBIWVCZGRJ-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.42
Rot. Bonds6

About 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione

3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione (PubChem CID 59068196) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione
PubChem CID59068196
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione
SMILES[C-]#[N+]c1ccc(Nc2c(Nc3ccccc3OCC)c(=O)c2=O)c(O)c1
InChIInChI=1S/C19H15N3O4/c1-3-26-15-7-5-4-6-13(15)22-17-16(18(24)19(17)25)21-12-9-8-11(20-2)10-14(12)23/h4-10,21-23H,3H2,1H3
InChIKeyZBCGIBIWVCZGRJ-UHFFFAOYSA-N
XLogP3.42
TPSA92.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyanilino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 20950471
3-(2-ethoxyanilino)-4-methoxycyclobut-3-ene-1,2-dione
CID 59068096
2-[4-(2-ethoxyanilino)anilino]phenol
CID 139619306
2-(2-ethoxyanilino)benzoic acid
CID 726510
3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 22238504
2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107683
N-(2-ethoxyphenyl)-2-(3-hydroxyphenyl)acetamide
CID 61399878
N-(2-ethoxyphenyl)methanethioamide
CID 88853700
3-amino-4-(2-ethoxyanilino)isochromen-1-one
CID 51065000
propyl 5-amino-2-(2-ethoxyanilino)benzoate
CID 100648721
2-amino-5-(2-ethoxyanilino)benzamide
CID 61305584
2-amino-N-(2-ethoxyphenyl)-5-hydroxybenzamide
CID 107073822

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione (CID 59068196) is 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione is [C-]#[N+]c1ccc(Nc2c(Nc3ccccc3OCC)c(=O)c2=O)c(O)c1.
What is the InChIKey of 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZBCGIBIWVCZGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-3-26-15-7-5-4-6-13(15)22-17-16(18(24)19(17)25)21-12-9-8-11(20-2)10-14(12)23/h4-10,21-23H,3H2,1H3.
What are the key properties of 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione?
3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 349.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-4-(2-hydroxy-4-isocyanoanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59068196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).