2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid

C19H22O8 — CID 57361053

IUPAC2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid
SMILESCCOC(=O)COc1ccc(OC(CC)C(=O)O)c2c1C(=O)CCCC2=O
InChIInChI=1S/C19H22O8/c1-3-13(19(23)24)27-15-9-8-14(26-10-16(22)25-4-2)17-11(20)6-5-7-12(21)18(15)17/h8-9,13H,3-7,10H2,1-2H3,(H,23,24)
InChIKeyVHJTZOUYWVASHU-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.42
Rot. Bonds8

About 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid

2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid (PubChem CID 57361053) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid
PubChem CID57361053
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid
SMILESCCOC(=O)COc1ccc(OC(CC)C(=O)O)c2c1C(=O)CCCC2=O
InChIInChI=1S/C19H22O8/c1-3-13(19(23)24)27-15-9-8-14(26-10-16(22)25-4-2)17-11(20)6-5-7-12(21)18(15)17/h8-9,13H,3-7,10H2,1-2H3,(H,23,24)
InChIKeyVHJTZOUYWVASHU-UHFFFAOYSA-N
XLogP2.42
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid with MolForge

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Related Compounds

2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid
CID 102060211
ethyl 2-[2-(1-hydroxypropyl)phenoxy]acetate
CID 43503550
2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid
CID 67624355
2-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]butanoic acid
CID 70243662
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356
5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 13357311
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid?
The IUPAC name of 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid (CID 57361053) is 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid.
What is the SMILES notation for 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid?
The canonical SMILES for 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid is CCOC(=O)COc1ccc(OC(CC)C(=O)O)c2c1C(=O)CCCC2=O.
What is the InChIKey of 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid?
The InChIKey is VHJTZOUYWVASHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O8/c1-3-13(19(23)24)27-15-9-8-14(26-10-16(22)25-4-2)17-11(20)6-5-7-12(21)18(15)17/h8-9,13H,3-7,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid?
2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid has a molecular weight of 378.38 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxy-2-oxoethoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]oxy]butanoic acid is sourced from PubChem (CID 57361053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).