[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone

C22H17Cl2N3O2 — CID 18381613

IUPAC[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)CN(C(=O)c1ccccc1)N=C2Cc1c(Cl)cncc1Cl
InChIInChI=1S/C22H17Cl2N3O2/c1-29-16-7-8-17-15(9-16)13-27(22(28)14-5-3-2-4-6-14)26-21(17)10-18-19(23)11-25-12-20(18)24/h2-9,11-12H,10,13H2,1H3
InChIKeySEZOJNSDVQCGGH-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.00
Rot. Bonds4

About [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone

[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone (PubChem CID 18381613) has the molecular formula C22H17Cl2N3O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone
PubChem CID18381613
Molecular FormulaC22H17Cl2N3O2
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC Name[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)CN(C(=O)c1ccccc1)N=C2Cc1c(Cl)cncc1Cl
InChIInChI=1S/C22H17Cl2N3O2/c1-29-16-7-8-17-15(9-16)13-27(22(28)14-5-3-2-4-6-14)26-21(17)10-18-19(23)11-25-12-20(18)24/h2-9,11-12H,10,13H2,1H3
InChIKeySEZOJNSDVQCGGH-UHFFFAOYSA-N
XLogP5.00
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone?
The IUPAC name of [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone (CID 18381613) is [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone.
What is the SMILES notation for [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone?
The canonical SMILES for [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone is COc1ccc2c(c1)CN(C(=O)c1ccccc1)N=C2Cc1c(Cl)cncc1Cl.
What is the InChIKey of [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone?
The InChIKey is SEZOJNSDVQCGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2/c1-29-16-7-8-17-15(9-16)13-27(22(28)14-5-3-2-4-6-14)26-21(17)10-18-19(23)11-25-12-20(18)24/h2-9,11-12H,10,13H2,1H3.
What are the key properties of [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone?
[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone has a molecular weight of 426.30 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone is sourced from PubChem (CID 18381613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).