1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid

C26H32O6 — CID 149300346

IUPAC1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)c1ccc(OCCO)c(OCCc2ccccc2)c1
InChIInChI=1S/C26H32O6/c27-15-17-32-23-11-10-21(18-24(23)31-16-12-20-8-4-3-5-9-20)22(28)19-26(25(29)30)13-6-1-2-7-14-26/h3-5,8-11,18,27H,1-2,6-7,12-17,19H2,(H,29,30)
InChIKeyXWQCRLBIQMXGBR-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.68
Rot. Bonds11

About 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 149300346) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID149300346
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)c1ccc(OCCO)c(OCCc2ccccc2)c1
InChIInChI=1S/C26H32O6/c27-15-17-32-23-11-10-21(18-24(23)31-16-12-20-8-4-3-5-9-20)22(28)19-26(25(29)30)13-6-1-2-7-14-26/h3-5,8-11,18,27H,1-2,6-7,12-17,19H2,(H,29,30)
InChIKeyXWQCRLBIQMXGBR-UHFFFAOYSA-N
XLogP4.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318470
1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170994
2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318496
2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318437
1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
CID 158295505
2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318374
1-[2-(3-hydroxy-4-methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 118579996
2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318454
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
1-[2-(4-ethoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 58304082
3-[2-(3-chlorophenyl)ethoxy]-N-cycloheptyl-4-(2-hydroxyethoxy)benzamide
CID 141308833
4-ethyl-1-[2-[3-fluoro-5-[2-[3-(2-hydroxyethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 161115945

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 149300346) is 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCCC1)c1ccc(OCCO)c(OCCc2ccccc2)c1.
What is the InChIKey of 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is XWQCRLBIQMXGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c27-15-17-32-23-11-10-21(18-24(23)31-16-12-20-8-4-3-5-9-20)22(28)19-26(25(29)30)13-6-1-2-7-14-26/h3-5,8-11,18,27H,1-2,6-7,12-17,19H2,(H,29,30).
What are the key properties of 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 149300346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).