3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide

C23H23ClN4O5 — CID 11957250

IUPAC3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H23ClN4O5/c1-32-19-9-8-14(11-18(19)24)28-23(31)17-7-3-2-6-16(17)21(27-28)22(30)26-13-20(29)25-12-15-5-4-10-33-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,25,29)(H,26,30)
InChIKeyIDHZFBCVTSODJE-UHFFFAOYSA-N
MW470.91 g/mol
LogP2.07
Rot. Bonds7

About 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide

3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide (PubChem CID 11957250) has the molecular formula C23H23ClN4O5 and a molecular weight of 470.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide
PubChem CID11957250
Molecular FormulaC23H23ClN4O5
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Name3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H23ClN4O5/c1-32-19-9-8-14(11-18(19)24)28-23(31)17-7-3-2-6-16(17)21(27-28)22(30)26-13-20(29)25-12-15-5-4-10-33-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,25,29)(H,26,30)
InChIKeyIDHZFBCVTSODJE-UHFFFAOYSA-N
XLogP2.07
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide (CID 11957250) is 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide?
The InChIKey is IDHZFBCVTSODJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5/c1-32-19-9-8-14(11-18(19)24)28-23(31)17-7-3-2-6-16(17)21(27-28)22(30)26-13-20(29)25-12-15-5-4-10-33-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide?
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide has a molecular weight of 470.91 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 11957250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).