(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate

C19H16ClN3O5 — CID 8945828

IUPAC(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
SMILESCOc1ccc(Cl)cc1COC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O
InChIInChI=1S/C19H16ClN3O5/c1-27-15-7-6-12(20)8-11(15)10-28-16(24)9-23-19(26)14-5-3-2-4-13(14)17(22-23)18(21)25/h2-8H,9-10H2,1H3,(H2,21,25)
InChIKeyPTFSVVDHWGKISP-UHFFFAOYSA-N
MW401.81 g/mol
LogP1.90
Rot. Bonds6

About (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate

(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate (PubChem CID 8945828) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
PubChem CID8945828
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
SMILESCOc1ccc(Cl)cc1COC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O
InChIInChI=1S/C19H16ClN3O5/c1-27-15-7-6-12(20)8-11(15)10-28-16(24)9-23-19(26)14-5-3-2-4-13(14)17(22-23)18(21)25/h2-8H,9-10H2,1H3,(H2,21,25)
InChIKeyPTFSVVDHWGKISP-UHFFFAOYSA-N
XLogP1.90
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539176
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
CID 31651746
(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270576
(5-chloro-2-methoxyphenyl)methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55422262
(5-chloro-2-methoxyphenyl)methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43015446
3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9403171
(5-fluoro-2-methoxyphenyl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375750
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
(4-oxo-3H-quinazolin-2-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 135723683
3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
CID 16610971

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate (CID 8945828) is (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate is COc1ccc(Cl)cc1COC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate?
The InChIKey is PTFSVVDHWGKISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-27-15-7-6-12(20)8-11(15)10-28-16(24)9-23-19(26)14-5-3-2-4-13(14)17(22-23)18(21)25/h2-8H,9-10H2,1H3,(H2,21,25).
What are the key properties of (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate?
(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate has a molecular weight of 401.81 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate is sourced from PubChem (CID 8945828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).