2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid

C27H28O4S — CID 58753734

IUPAC2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid
SMILESCCc1ccc(O[C@H](C)CCSc2cccc(CC(=O)O)c2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C27H28O4S/c1-3-20-12-13-25(24(17-20)27(30)22-9-5-4-6-10-22)31-19(2)14-15-32-23-11-7-8-21(16-23)18-26(28)29/h4-13,16-17,19H,3,14-15,18H2,1-2H3,(H,28,29)/t19-/m1/s1
InChIKeySNHWOFRULGKAOG-LJQANCHMSA-N
MW448.58 g/mol
LogP6.06
Rot. Bonds11

About 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid

2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid (PubChem CID 58753734) has the molecular formula C27H28O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid
PubChem CID58753734
Molecular FormulaC27H28O4S
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Name2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid
SMILESCCc1ccc(O[C@H](C)CCSc2cccc(CC(=O)O)c2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C27H28O4S/c1-3-20-12-13-25(24(17-20)27(30)22-9-5-4-6-10-22)31-19(2)14-15-32-23-11-7-8-21(16-23)18-26(28)29/h4-13,16-17,19H,3,14-15,18H2,1-2H3,(H,28,29)/t19-/m1/s1
InChIKeySNHWOFRULGKAOG-LJQANCHMSA-N
XLogP6.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate
CID 58753967
[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
CID 143007374
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid
CID 143007335
(5-ethyl-2-hydroxyphenyl)-phenylmethanone
CID 13149653
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425695
(2,5-diethylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215685
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
CID 91271731
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid (CID 58753734) is 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid is CCc1ccc(O[C@H](C)CCSc2cccc(CC(=O)O)c2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid?
The InChIKey is SNHWOFRULGKAOG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28O4S/c1-3-20-12-13-25(24(17-20)27(30)22-9-5-4-6-10-22)31-19(2)14-15-32-23-11-7-8-21(16-23)18-26(28)29/h4-13,16-17,19H,3,14-15,18H2,1-2H3,(H,28,29)/t19-/m1/s1.
What are the key properties of 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid?
2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid has a molecular weight of 448.58 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 58753734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).