2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid

C28H32O4 — CID 18318874

IUPAC2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
SMILESO=C(CC(CCCCCCc1ccccc1)C(=O)O)c1ccc2c3c(oc2c1)CCCC3
InChIInChI=1S/C28H32O4/c29-25(21-16-17-24-23-14-8-9-15-26(23)32-27(24)19-21)18-22(28(30)31)13-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,11-12,16-17,19,22H,1-2,4,7-10,13-15,18H2,(H,30,31)
InChIKeyIXCSPCIKLMFHST-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.78
Rot. Bonds11

About 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid

2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid (PubChem CID 18318874) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
PubChem CID18318874
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
SMILESO=C(CC(CCCCCCc1ccccc1)C(=O)O)c1ccc2c3c(oc2c1)CCCC3
InChIInChI=1S/C28H32O4/c29-25(21-16-17-24-23-14-8-9-15-26(23)32-27(24)19-21)18-22(28(30)31)13-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,11-12,16-17,19,22H,1-2,4,7-10,13-15,18H2,(H,30,31)
InChIKeyIXCSPCIKLMFHST-UHFFFAOYSA-N
XLogP6.78
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
CID 18318898
(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid
CID 70106089
5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid
CID 18318983
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid
CID 70105500
(2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid
CID 70086289
(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 70089416
5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
CID 56974955
7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran
CID 56974954
hydroxylamine;(2S)-5-phenyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)pentanoic acid
CID 70165066
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 151610990
5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
CID 57271142

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid?
The IUPAC name of 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid (CID 18318874) is 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid?
The canonical SMILES for 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid is O=C(CC(CCCCCCc1ccccc1)C(=O)O)c1ccc2c3c(oc2c1)CCCC3.
What is the InChIKey of 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid?
The InChIKey is IXCSPCIKLMFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c29-25(21-16-17-24-23-14-8-9-15-26(23)32-27(24)19-21)18-22(28(30)31)13-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,11-12,16-17,19,22H,1-2,4,7-10,13-15,18H2,(H,30,31).
What are the key properties of 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid?
2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid has a molecular weight of 432.56 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid is sourced from PubChem (CID 18318874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).