(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate

C21H20N2O5 — CID 7270576

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2cc(C(C)=O)ccc2OC)c2ccccc2c1=O
InChIInChI=1S/C21H20N2O5/c1-4-23-20(25)17-8-6-5-7-16(17)19(22-23)21(26)28-12-15-11-14(13(2)24)9-10-18(15)27-3/h5-11H,4,12H2,1-3H3
InChIKeySUKSEZZVOJVCKB-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.98
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 7270576) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID7270576
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2cc(C(C)=O)ccc2OC)c2ccccc2c1=O
InChIInChI=1S/C21H20N2O5/c1-4-23-20(25)17-8-6-5-7-16(17)19(22-23)21(26)28-12-15-11-14(13(2)24)9-10-18(15)27-3/h5-11H,4,12H2,1-3H3
InChIKeySUKSEZZVOJVCKB-UHFFFAOYSA-N
XLogP2.98
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 1H-indazole-3-carboxylate
CID 2636122
(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7594767
(5-acetyl-2-methoxyphenyl)methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125580
(5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate
CID 46822526
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
3-ethyl-N'-(3-methoxy-4-phenylmethoxybenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 27563734
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
CID 8945828
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328
(5-acetyl-2-methoxyphenyl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 4544484
(5-acetyl-2-methoxyphenyl)methyl 2-(9-oxoacridin-10-yl)acetate
CID 16612383
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680368

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 7270576) is (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCc2cc(C(C)=O)ccc2OC)c2ccccc2c1=O.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is SUKSEZZVOJVCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-4-23-20(25)17-8-6-5-7-16(17)19(22-23)21(26)28-12-15-11-14(13(2)24)9-10-18(15)27-3/h5-11H,4,12H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7270576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).