2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid

C17H13Cl2N3O4 — CID 18381601

IUPAC2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nn(CC(=O)O)c(=O)c2c1
InChIInChI=1S/C17H13Cl2N3O4/c1-26-9-2-3-10-11(4-9)17(25)22(8-16(23)24)21-15(10)5-12-13(18)6-20-7-14(12)19/h2-4,6-7H,5,8H2,1H3,(H,23,24)
InChIKeyPEJIFEWDQAIQSD-UHFFFAOYSA-N
MW394.21 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid

2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid (PubChem CID 18381601) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid
PubChem CID18381601
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC Name2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nn(CC(=O)O)c(=O)c2c1
InChIInChI=1S/C17H13Cl2N3O4/c1-26-9-2-3-10-11(4-9)17(25)22(8-16(23)24)21-15(10)5-12-13(18)6-20-7-14(12)19/h2-4,6-7H,5,8H2,1H3,(H,23,24)
InChIKeyPEJIFEWDQAIQSD-UHFFFAOYSA-N
XLogP2.78
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid (CID 18381601) is 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid is COc1ccc2c(Cc3c(Cl)cncc3Cl)nn(CC(=O)O)c(=O)c2c1.
What is the InChIKey of 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is PEJIFEWDQAIQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c1-26-9-2-3-10-11(4-9)17(25)22(8-16(23)24)21-15(10)5-12-13(18)6-20-7-14(12)19/h2-4,6-7H,5,8H2,1H3,(H,23,24).
What are the key properties of 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid?
2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 394.21 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 18381601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).