6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione

C16H12ClN3O3 — CID 142671434

IUPAC6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione
SMILESCCOc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1
InChIInChI=1S/C16H12ClN3O3/c1-2-23-10-5-3-9(4-6-10)20-14-13(17)15(21)11-7-18-19-8-12(11)16(14)22/h3-8,20H,2H2,1H3
InChIKeyKIFRVYYIIBTTDX-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.82
Rot. Bonds4

About 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione

6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione (PubChem CID 142671434) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione.

Molecular Properties

Compound Name6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione
PubChem CID142671434
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione
SMILESCCOc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1
InChIInChI=1S/C16H12ClN3O3/c1-2-23-10-5-3-9(4-6-10)20-14-13(17)15(21)11-7-18-19-8-12(11)16(14)22/h3-8,20H,2H2,1H3
InChIKeyKIFRVYYIIBTTDX-UHFFFAOYSA-N
XLogP2.82
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione
CID 10336650
6-chloro-7-(4-propylanilino)phthalazine-5,8-dione
CID 142671430
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
CID 10335823
6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
CID 44588101
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-methylpyrrole-2,5-dione
CID 110599313
2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
CID 12620326
N-[4-(4-ethoxyanilino)phenyl]ethanesulfonamide
CID 112987701
4-chloro-N-(4-ethoxyphenyl)-1,2,5-thiadiazol-3-amine
CID 43426956
6-chloro-2-N-(4-ethoxyphenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80768213
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione?
The IUPAC name of 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione (CID 142671434) is 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione.
What is the SMILES notation for 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione?
The canonical SMILES for 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione is CCOc1ccc(NC2=C(Cl)C(=O)c3cnncc3C2=O)cc1.
What is the InChIKey of 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione?
The InChIKey is KIFRVYYIIBTTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-2-23-10-5-3-9(4-6-10)20-14-13(17)15(21)11-7-18-19-8-12(11)16(14)22/h3-8,20H,2H2,1H3.
What are the key properties of 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione?
6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione has a molecular weight of 329.74 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione is sourced from PubChem (CID 142671434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).