methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate

C23H18ClN3O3 — CID 5292441

IUPACmethyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C23H18ClN3O3/c1-29-21(28)14-30-18-12-10-17(11-13-18)25-23-20-5-3-2-4-19(20)22(26-27-23)15-6-8-16(24)9-7-15/h2-13H,14H2,1H3,(H,25,27)
InChIKeyFVYPJTAZJXZQKF-UHFFFAOYSA-N
MW419.87 g/mol
LogP5.25
Rot. Bonds6

About methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate

methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate (PubChem CID 5292441) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
PubChem CID5292441
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Namemethyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C23H18ClN3O3/c1-29-21(28)14-30-18-12-10-17(11-13-18)25-23-20-5-3-2-4-19(20)22(26-27-23)15-6-8-16(24)9-7-15/h2-13H,14H2,1H3,(H,25,27)
InChIKeyFVYPJTAZJXZQKF-UHFFFAOYSA-N
XLogP5.25
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone
CID 6406985
N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide
CID 6407320
N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide
CID 3977497
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
4-(4-chlorophenyl)-N-[4-[(6-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
CID 90113778
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
CID 56949020
(4-acetamidophenyl) 2-(4-chlorophenoxy)acetate
CID 4938690
4-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 6407153
4-(4-chlorophenyl)-N-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 90114060
4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
CID 6407149

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate (CID 5292441) is methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate is COC(=O)COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate?
The InChIKey is FVYPJTAZJXZQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-29-21(28)14-30-18-12-10-17(11-13-18)25-23-20-5-3-2-4-19(20)22(26-27-23)15-6-8-16(24)9-7-15/h2-13H,14H2,1H3,(H,25,27).
What are the key properties of methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate?
methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate has a molecular weight of 419.87 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate is sourced from PubChem (CID 5292441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).