5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid

C27H25NO6 — CID 18318983

IUPAC5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid
SMILESO=C(CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCCC3
InChIInChI=1S/C27H25NO6/c29-22(16-11-12-19-18-7-3-4-10-23(18)34-24(19)15-16)14-17(27(32)33)6-5-13-28-25(30)20-8-1-2-9-21(20)26(28)31/h1-2,8-9,11-12,15,17H,3-7,10,13-14H2,(H,32,33)
InChIKeyRYNYPTCAJFGVNA-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.66
Rot. Bonds8

About 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid

5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid (PubChem CID 18318983) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid
PubChem CID18318983
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid
SMILESO=C(CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCCC3
InChIInChI=1S/C27H25NO6/c29-22(16-11-12-19-18-7-3-4-10-23(18)34-24(19)15-16)14-17(27(32)33)6-5-13-28-25(30)20-8-1-2-9-21(20)26(28)31/h1-2,8-9,11-12,15,17H,3-7,10,13-14H2,(H,32,33)
InChIKeyRYNYPTCAJFGVNA-UHFFFAOYSA-N
XLogP4.66
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 70089416
2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
CID 18318874
2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 54149655
2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-nitrosoethyl]-7-(1,3-dioxoisoindol-2-yl)heptanoic acid
CID 54209382
(2R)-5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)ethyl]pentanoic acid
CID 70107348
(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid
CID 70106089
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
CID 18318898
4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 11215828
2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 18533191
(2S)-4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
CID 70089603

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid (CID 18318983) is 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid is O=C(CC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCCC3.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid?
The InChIKey is RYNYPTCAJFGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c29-22(16-11-12-19-18-7-3-4-10-23(18)34-24(19)15-16)14-17(27(32)33)6-5-13-28-25(30)20-8-1-2-9-21(20)26(28)31/h1-2,8-9,11-12,15,17H,3-7,10,13-14H2,(H,32,33).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid?
5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 18318983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).