8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one

C21H15ClO2 — CID 170692091

IUPAC8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one
SMILESCOc1ccc2c3c(cc(CCl)c(-c4ccccc4)c13)C(=O)C=C2
InChIInChI=1S/C21H15ClO2/c1-24-18-10-8-14-7-9-17(23)16-11-15(12-22)19(21(18)20(14)16)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyAXXHVYFJOHOQCN-UHFFFAOYSA-N
MW334.80 g/mol
LogP5.46
Rot. Bonds3

About 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one

8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one (PubChem CID 170692091) has the molecular formula C21H15ClO2 and a molecular weight of 334.80 g/mol. Its IUPAC name is 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one.

Molecular Properties

Compound Name8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one
PubChem CID170692091
Molecular FormulaC21H15ClO2
Molecular Weight334.80 g/mol
Exact Mass334.08
IUPAC Name8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one
SMILESCOc1ccc2c3c(cc(CCl)c(-c4ccccc4)c13)C(=O)C=C2
InChIInChI=1S/C21H15ClO2/c1-24-18-10-8-14-7-9-17(23)16-11-15(12-22)19(21(18)20(14)16)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyAXXHVYFJOHOQCN-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.80
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethoxyphenalen-1-one
CID 10490203
2-methoxypyrene-1,8-dione
CID 123167864
(6-oxo-7-phenylphenalen-1-yl) acetate
CID 623404
4-(chloromethyl)-6-(2-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444106
4-[2-(chloromethyl)phenyl]-1-methoxy-2-methylbenzene
CID 126696020
cyclopenta[a]azulen-3-one;ethane
CID 158513758
5-(1-chloropropan-2-yl)-8-methoxy-9-phenylthieno[2,3-c]quinolin-4-one
CID 141424295
1-methoxy-9,10-diphenylphenanthrene
CID 11439822
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
1-[2-(chloromethyl)phenyl]-2-methoxynaphthalene
CID 169227684
4-ethyl-5-methoxy-2-(3-methyl-4-phenyl-1,2-oxazol-5-yl)phenol
CID 854607
4-(3,4-dimethoxyphenyl)-3-phenyl-1H-pyridin-2-one
CID 56927226

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one?
The IUPAC name of 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one (CID 170692091) is 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one.
What is the SMILES notation for 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one?
The canonical SMILES for 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one is COc1ccc2c3c(cc(CCl)c(-c4ccccc4)c13)C(=O)C=C2.
What is the InChIKey of 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one?
The InChIKey is AXXHVYFJOHOQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO2/c1-24-18-10-8-14-7-9-17(23)16-11-15(12-22)19(21(18)20(14)16)13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one?
8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one has a molecular weight of 334.80 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one is sourced from PubChem (CID 170692091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).