2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one

C27H18ClN3O4 — CID 19615590

IUPAC2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H18ClN3O4/c28-23-11-6-12-24(31(33)34)26(23)35-20-15-13-18(14-16-20)17-30-27(32)22-10-5-4-9-21(22)25(29-30)19-7-2-1-3-8-19/h1-16H,17H2
InChIKeyGOQPFORNQBFXPK-UHFFFAOYSA-N
MW483.91 g/mol
LogP6.47
Rot. Bonds6

About 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one

2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one (PubChem CID 19615590) has the molecular formula C27H18ClN3O4 and a molecular weight of 483.91 g/mol. Its IUPAC name is 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one
PubChem CID19615590
Molecular FormulaC27H18ClN3O4
Molecular Weight483.91 g/mol
Exact Mass483.10
IUPAC Name2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H18ClN3O4/c28-23-11-6-12-24(31(33)34)26(23)35-20-15-13-18(14-16-20)17-30-27(32)22-10-5-4-9-21(22)25(29-30)19-7-2-1-3-8-19/h1-16H,17H2
InChIKeyGOQPFORNQBFXPK-UHFFFAOYSA-N
XLogP6.47
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one (CID 19615590) is 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one is O=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one?
The InChIKey is GOQPFORNQBFXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O4/c28-23-11-6-12-24(31(33)34)26(23)35-20-15-13-18(14-16-20)17-30-27(32)22-10-5-4-9-21(22)25(29-30)19-7-2-1-3-8-19/h1-16H,17H2.
What are the key properties of 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one?
2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one has a molecular weight of 483.91 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-6-nitrophenoxy)phenyl]methyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 19615590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).