2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione

C20H18O5 — CID 118258353

IUPAC2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione
SMILESCOc1ccc(CC2=CC(=O)c3ccccc3C2=O)c(OC)c1OC
InChIInChI=1S/C20H18O5/c1-23-17-9-8-12(19(24-2)20(17)25-3)10-13-11-16(21)14-6-4-5-7-15(14)18(13)22/h4-9,11H,10H2,1-3H3
InChIKeyKWNPRSKKILFDNI-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.26
Rot. Bonds5

About 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione

2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione (PubChem CID 118258353) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione
PubChem CID118258353
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione
SMILESCOc1ccc(CC2=CC(=O)c3ccccc3C2=O)c(OC)c1OC
InChIInChI=1S/C20H18O5/c1-23-17-9-8-12(19(24-2)20(17)25-3)10-13-11-16(21)14-6-4-5-7-15(14)18(13)22/h4-9,11H,10H2,1-3H3
InChIKeyKWNPRSKKILFDNI-UHFFFAOYSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)naphthalene-1,4-dione
CID 71329809
1,2,3-trimethoxy-4-[(4-phenoxyphenyl)methyl]benzene
CID 54421334
2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
CID 159661269
1-phenyl-2-(2,3,4-trimethoxyphenyl)ethanone
CID 10108046
2-[(3-methoxyphenyl)methoxymethyl]naphthalene-1,4-dione
CID 139943537
2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 47061601
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 3351558
2,7,8-trimethoxynaphthalene-1,4-dione
CID 71387360
2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione
CID 12847598
2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione
CID 155411999

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione (CID 118258353) is 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione is COc1ccc(CC2=CC(=O)c3ccccc3C2=O)c(OC)c1OC.
What is the InChIKey of 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione?
The InChIKey is KWNPRSKKILFDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-23-17-9-8-12(19(24-2)20(17)25-3)10-13-11-16(21)14-6-4-5-7-15(14)18(13)22/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione?
2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione has a molecular weight of 338.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione is sourced from PubChem (CID 118258353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).