ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

C18H20O6 — CID 144606949

IUPACethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SMILESCC.COC(=O)c1cccc(OCC(=O)c2ccc(O)cc2O)c1
InChIInChI=1S/C16H14O6.C2H6/c1-21-16(20)10-3-2-4-12(7-10)22-9-15(19)13-6-5-11(17)8-14(13)18;1-2/h2-8,17-18H,9H2,1H3;1-2H3
InChIKeyOEPMVYVDYHGCMQ-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.17
Rot. Bonds5

About ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate (PubChem CID 144606949) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
PubChem CID144606949
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Nameethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SMILESCC.COC(=O)c1cccc(OCC(=O)c2ccc(O)cc2O)c1
InChIInChI=1S/C16H14O6.C2H6/c1-21-16(20)10-3-2-4-12(7-10)22-9-15(19)13-6-5-11(17)8-14(13)18;1-2/h2-8,17-18H,9H2,1H3;1-2H3
InChIKeyOEPMVYVDYHGCMQ-UHFFFAOYSA-N
XLogP3.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;methyl 3-[2-(2,4-dihydroxy-5-methylphenyl)-2-oxoethoxy]benzoate
CID 144606925
1-(2,4-dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanone
CID 678669
methyl 3-ethoxybenzoate
CID 3267781
1-(2-hydroxy-4-methoxyphenyl)-2-phenoxyethanone
CID 12541853
4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile
CID 38900024
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 2-[3-(3-hydroxybenzoyl)phenoxy]acetate
CID 14995071
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
1-(2,4-dihydroxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 15126648
methyl 3-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]benzoate
CID 56933238

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The IUPAC name of ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate (CID 144606949) is ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The canonical SMILES for ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate is CC.COC(=O)c1cccc(OCC(=O)c2ccc(O)cc2O)c1.
What is the InChIKey of ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The InChIKey is OEPMVYVDYHGCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6.C2H6/c1-21-16(20)10-3-2-4-12(7-10)22-9-15(19)13-6-5-11(17)8-14(13)18;1-2/h2-8,17-18H,9H2,1H3;1-2H3.
What are the key properties of ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate has a molecular weight of 332.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 144606949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).