4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid

C18H24O7 — CID 145363038

IUPAC4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid
SMILESCOc1ccccc1C(COC(=O)CCC(=O)O)OC1CCOCC1
InChIInChI=1S/C18H24O7/c1-22-15-5-3-2-4-14(15)16(25-13-8-10-23-11-9-13)12-24-18(21)7-6-17(19)20/h2-5,13,16H,6-12H2,1H3,(H,19,20)
InChIKeyKDOOPURHOFZIIO-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.34
Rot. Bonds9

About 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid

4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid (PubChem CID 145363038) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid
PubChem CID145363038
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid
SMILESCOc1ccccc1C(COC(=O)CCC(=O)O)OC1CCOCC1
InChIInChI=1S/C18H24O7/c1-22-15-5-3-2-4-14(15)16(25-13-8-10-23-11-9-13)12-24-18(21)7-6-17(19)20/h2-5,13,16H,6-12H2,1H3,(H,19,20)
InChIKeyKDOOPURHOFZIIO-UHFFFAOYSA-N
XLogP2.34
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyphenyl)-2-(oxan-4-yloxy)acetic acid
CID 142421148
1,5-dicyclopropyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011725
1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 155671898
methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate
CID 153490116
2-amino-2-[2-methoxy-3-(oxan-4-yloxy)phenyl]acetic acid
CID 117451366
ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 123762376
3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid
CID 117447910
(S)-(2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 131274584
1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid
CID 137435831
1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide
CID 153490121
3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid
CID 146525470
1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
CID 166596424

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid (CID 145363038) is 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid is COc1ccccc1C(COC(=O)CCC(=O)O)OC1CCOCC1.
What is the InChIKey of 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid?
The InChIKey is KDOOPURHOFZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-22-15-5-3-2-4-14(15)16(25-13-8-10-23-11-9-13)12-24-18(21)7-6-17(19)20/h2-5,13,16H,6-12H2,1H3,(H,19,20).
What are the key properties of 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid?
4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid has a molecular weight of 352.38 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 145363038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).