3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione

C19H12O3 — CID 174915839

IUPAC3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione
SMILESO=C1C(=O)c2c(-c3ccc(CO)cc3)ccc3cccc1c23
InChIInChI=1S/C19H12O3/c20-10-11-4-6-12(7-5-11)14-9-8-13-2-1-3-15-16(13)17(14)19(22)18(15)21/h1-9,20H,10H2
InChIKeyARHFHGQOZTZXIR-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.38
Rot. Bonds2

About 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione

3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione (PubChem CID 174915839) has the molecular formula C19H12O3 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione
PubChem CID174915839
Molecular FormulaC19H12O3
Molecular Weight288.30 g/mol
Exact Mass288.08
IUPAC Name3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione
SMILESO=C1C(=O)c2c(-c3ccc(CO)cc3)ccc3cccc1c23
InChIInChI=1S/C19H12O3/c20-10-11-4-6-12(7-5-11)14-9-8-13-2-1-3-15-16(13)17(14)19(22)18(15)21/h1-9,20H,10H2
InChIKeyARHFHGQOZTZXIR-UHFFFAOYSA-N
XLogP3.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluorophenyl)acenaphthylene-1,2-dione
CID 175200912
1-phenylbenzo[b]phenalen-7-one
CID 12547034
2-[[4-(hydroxymethyl)phenoxy]methyl]phenalen-1-one
CID 142428167
1-phenylbenzo[c]phenanthrene-5,6-dione
CID 10892989
3-nitroacenaphthylene-1,2-dione
CID 71120165
3-propylsulfanylacenaphthylene-1,2-dione
CID 151685364
benzo[j]aceanthrylene-1,2-dione
CID 13450607
chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
CID 142428100
4-(4-hydroxyphenyl)-2-methoxyphenalen-1-one
CID 86190531
3-phenoxyacenaphthylene-1,2-dione
CID 67381616
4-(2-phenylphenyl)pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3(8),4,6,9,12,14,16(20),17-decaene
CID 173150668
3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione
CID 121306788

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione?
The IUPAC name of 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione (CID 174915839) is 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione?
The canonical SMILES for 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione is O=C1C(=O)c2c(-c3ccc(CO)cc3)ccc3cccc1c23.
What is the InChIKey of 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione?
The InChIKey is ARHFHGQOZTZXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O3/c20-10-11-4-6-12(7-5-11)14-9-8-13-2-1-3-15-16(13)17(14)19(22)18(15)21/h1-9,20H,10H2.
What are the key properties of 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione?
3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione has a molecular weight of 288.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione is sourced from PubChem (CID 174915839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).