3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione

C19H16ClNO5 — CID 20917268

IUPAC3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
SMILESCOc1cc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc(OC)c1OC
InChIInChI=1S/C19H16ClNO5/c1-24-13-8-12(9-14(25-2)19(13)26-3)21-16-15(17(22)18(16)23)10-4-6-11(20)7-5-10/h4-9,21H,1-3H3
InChIKeyAVHMBFLOMDXWSO-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.37
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione

3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione (PubChem CID 20917268) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
PubChem CID20917268
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
SMILESCOc1cc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc(OC)c1OC
InChIInChI=1S/C19H16ClNO5/c1-24-13-8-12(9-14(25-2)19(13)26-3)21-16-15(17(22)18(16)23)10-4-6-11(20)7-5-10/h4-9,21H,1-3H3
InChIKeyAVHMBFLOMDXWSO-UHFFFAOYSA-N
XLogP3.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione (CID 20917268) is 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione is COc1cc(Nc2c(-c3ccc(Cl)cc3)c(=O)c2=O)cc(OC)c1OC.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is AVHMBFLOMDXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-24-13-8-12(9-14(25-2)19(13)26-3)21-16-15(17(22)18(16)23)10-4-6-11(20)7-5-10/h4-9,21H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione?
3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 373.79 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).