methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate

C28H28N4O4 — CID 6413403

IUPACmethyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
SMILESCCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(C(=O)OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O4/c1-4-32(5-2)25(33)18-36-22-16-12-19(13-17-22)26-23-8-6-7-9-24(23)27(31-30-26)29-21-14-10-20(11-15-21)28(34)35-3/h6-17H,4-5,18H2,1-3H3,(H,29,31)
InChIKeyQYEGIFLCBJVZAJ-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.07
Rot. Bonds9

About methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate

methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate (PubChem CID 6413403) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
PubChem CID6413403
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Namemethyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
SMILESCCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(C(=O)OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O4/c1-4-32(5-2)25(33)18-36-22-16-12-19(13-17-22)26-23-8-6-7-9-24(23)27(31-30-26)29-21-14-10-20(11-15-21)28(34)35-3/h6-17H,4-5,18H2,1-3H3,(H,29,31)
InChIKeyQYEGIFLCBJVZAJ-UHFFFAOYSA-N
XLogP5.07
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate with MolForge

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Related Compounds

N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide
CID 3977497
methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
CID 5292441
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
CID 56949020
N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide
CID 6407320
2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone
CID 6406985
2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide
CID 1419361
4-[[4-(4-hydroxyphenyl)phthalazin-1-yl]amino]-N,N-dimethylbenzamide
CID 1388925
4-(4-methylphenyl)-N-[4-[4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenoxy]phenyl]phthalazin-1-amine
CID 3657451
methyl 4-(4-methoxyphthalazin-1-yl)benzoate
CID 23993030
N,N-diethyl-2-[4-(methylamino)phenoxy]acetamide
CID 54908693
ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate
CID 25047984

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate (CID 6413403) is methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate is CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(C(=O)OC)cc3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate?
The InChIKey is QYEGIFLCBJVZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-4-32(5-2)25(33)18-36-22-16-12-19(13-17-22)26-23-8-6-7-9-24(23)27(31-30-26)29-21-14-10-20(11-15-21)28(34)35-3/h6-17H,4-5,18H2,1-3H3,(H,29,31).
What are the key properties of methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate?
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate has a molecular weight of 484.56 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate is sourced from PubChem (CID 6413403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).