2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate

C24H18O7 — CID 118584401

IUPAC2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESO=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCCOCc1ccccc1
InChIInChI=1S/C24H18O7/c25-19(13-21(26)30-11-10-29-14-15-6-2-1-3-7-15)20-12-18-22(27)16-8-4-5-9-17(16)23(28)24(18)31-20/h1-9,12H,10-11,13-14H2
InChIKeyQLOLNDANLKPBQV-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.39
Rot. Bonds8

About 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate

2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (PubChem CID 118584401) has the molecular formula C24H18O7 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Name2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
PubChem CID118584401
Molecular FormulaC24H18O7
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Name2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESO=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCCOCc1ccccc1
InChIInChI=1S/C24H18O7/c25-19(13-21(26)30-11-10-29-14-15-6-2-1-3-7-15)20-12-18-22(27)16-8-4-5-9-17(16)23(28)24(18)31-20/h1-9,12H,10-11,13-14H2
InChIKeyQLOLNDANLKPBQV-UHFFFAOYSA-N
XLogP3.39
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
CID 139393968
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2,3-dihydro-1H-tetrazol-5-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022556
oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 126741228
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate
CID 126741235
[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022154
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The IUPAC name of 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (CID 118584401) is 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The canonical SMILES for 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The InChIKey is QLOLNDANLKPBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O7/c25-19(13-21(26)30-11-10-29-14-15-6-2-1-3-7-15)20-12-18-22(27)16-8-4-5-9-17(16)23(28)24(18)31-20/h1-9,12H,10-11,13-14H2.
What are the key properties of 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate has a molecular weight of 418.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 118584401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).