(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate

C20H18ClFN2O3 — CID 7167990

IUPAC(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCc2c(F)cccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18ClFN2O3/c1-2-3-11-24-19(25)14-8-5-4-7-13(14)18(23-24)20(26)27-12-15-16(21)9-6-10-17(15)22/h4-10H,2-3,11-12H2,1H3
InChIKeyCDGKZJGRAIMFQC-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.35
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate

(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 7167990) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID7167990
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCc2c(F)cccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18ClFN2O3/c1-2-3-11-24-19(25)14-8-5-4-7-13(14)18(23-24)20(26)27-12-15-16(21)9-6-10-17(15)22/h4-10H,2-3,11-12H2,1H3
InChIKeyCDGKZJGRAIMFQC-UHFFFAOYSA-N
XLogP4.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55443591
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7959542
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979948
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate (CID 7167990) is (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCc2c(F)cccc2Cl)c2ccccc2c1=O.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is CDGKZJGRAIMFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-2-3-11-24-19(25)14-8-5-4-7-13(14)18(23-24)20(26)27-12-15-16(21)9-6-10-17(15)22/h4-10H,2-3,11-12H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate?
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 388.83 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7167990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).