N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C24H19ClN4O4 — CID 3427503

IUPACN-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H19ClN4O4/c1-33-18-11-9-17(10-12-18)29-24(32)20-8-3-2-7-19(20)22(28-29)23(31)26-14-21(30)27-16-6-4-5-15(25)13-16/h2-13H,14H2,1H3,(H,26,31)(H,27,30)
InChIKeyYGTHKNYHCXYMIX-UHFFFAOYSA-N
MW462.89 g/mol
LogP3.42
Rot. Bonds6

About N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3427503) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3427503
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC NameN-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H19ClN4O4/c1-33-18-11-9-17(10-12-18)29-24(32)20-8-3-2-7-19(20)22(28-29)23(31)26-14-21(30)27-16-6-4-5-15(25)13-16/h2-13H,14H2,1H3,(H,26,31)(H,27,30)
InChIKeyYGTHKNYHCXYMIX-UHFFFAOYSA-N
XLogP3.42
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 3427503) is N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is YGTHKNYHCXYMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-33-18-11-9-17(10-12-18)29-24(32)20-8-3-2-7-19(20)22(28-29)23(31)26-14-21(30)27-16-6-4-5-15(25)13-16/h2-13H,14H2,1H3,(H,26,31)(H,27,30).
What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 462.89 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3427503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).