7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one

C23H27ClN2O3 — CID 169313785

IUPAC7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one
SMILESCc1n[nH]c(=O)c2cc(Cl)c(OCCCCCCCOCc3ccccc3)cc12
InChIInChI=1S/C23H27ClN2O3/c1-17-19-15-22(21(24)14-20(19)23(27)26-25-17)29-13-9-4-2-3-8-12-28-16-18-10-6-5-7-11-18/h5-7,10-11,14-15H,2-4,8-9,12-13,16H2,1H3,(H,26,27)
InChIKeyBOKNYWVXRPOKAY-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.43
Rot. Bonds11

About 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one

7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one (PubChem CID 169313785) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one.

Molecular Properties

Compound Name7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one
PubChem CID169313785
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one
SMILESCc1n[nH]c(=O)c2cc(Cl)c(OCCCCCCCOCc3ccccc3)cc12
InChIInChI=1S/C23H27ClN2O3/c1-17-19-15-22(21(24)14-20(19)23(27)26-25-17)29-13-9-4-2-3-8-12-28-16-18-10-6-5-7-11-18/h5-7,10-11,14-15H,2-4,8-9,12-13,16H2,1H3,(H,26,27)
InChIKeyBOKNYWVXRPOKAY-UHFFFAOYSA-N
XLogP5.43
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one?
The IUPAC name of 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one (CID 169313785) is 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one.
What is the SMILES notation for 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one?
The canonical SMILES for 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one is Cc1n[nH]c(=O)c2cc(Cl)c(OCCCCCCCOCc3ccccc3)cc12.
What is the InChIKey of 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one?
The InChIKey is BOKNYWVXRPOKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-17-19-15-22(21(24)14-20(19)23(27)26-25-17)29-13-9-4-2-3-8-12-28-16-18-10-6-5-7-11-18/h5-7,10-11,14-15H,2-4,8-9,12-13,16H2,1H3,(H,26,27).
What are the key properties of 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one?
7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one has a molecular weight of 414.93 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-6-(7-phenylmethoxyheptoxy)-2H-phthalazin-1-one is sourced from PubChem (CID 169313785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).