7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one

C18H17ClN2O3 — CID 165392792

IUPAC7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
SMILESCOc1ccc(Cn2ncc3c(C(C)O)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C18H17ClN2O3/c1-11(22)15-7-13(19)8-16-17(15)9-20-21(18(16)23)10-12-3-5-14(24-2)6-4-12/h3-9,11,22H,10H2,1-2H3
InChIKeyNPWGATAPBIKUAH-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.16
Rot. Bonds4

About 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one

7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one (PubChem CID 165392792) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
PubChem CID165392792
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
SMILESCOc1ccc(Cn2ncc3c(C(C)O)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C18H17ClN2O3/c1-11(22)15-7-13(19)8-16-17(15)9-20-21(18(16)23)10-12-3-5-14(24-2)6-4-12/h3-9,11,22H,10H2,1-2H3
InChIKeyNPWGATAPBIKUAH-UHFFFAOYSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The IUPAC name of 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one (CID 165392792) is 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The canonical SMILES for 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one is COc1ccc(Cn2ncc3c(C(C)O)cc(Cl)cc3c2=O)cc1.
What is the InChIKey of 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The InChIKey is NPWGATAPBIKUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11(22)15-7-13(19)8-16-17(15)9-20-21(18(16)23)10-12-3-5-14(24-2)6-4-12/h3-9,11,22H,10H2,1-2H3.
What are the key properties of 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one?
7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one has a molecular weight of 344.80 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 165392792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).