[4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C23H18FNO5 — CID 7931069

IUPAC[4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FNO5/c24-16-9-5-14(6-10-16)21(27)15-7-11-17(12-8-15)30-20(26)13-25-22(28)18-3-1-2-4-19(18)23(25)29/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m0/s1
InChIKeyHUQHDXIUGQJPLG-OALUTQOASA-N
MW407.40 g/mol
LogP2.91
Rot. Bonds5

About [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 7931069) has the molecular formula C23H18FNO5 and a molecular weight of 407.40 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID7931069
Molecular FormulaC23H18FNO5
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FNO5/c24-16-9-5-14(6-10-16)21(27)15-7-11-17(12-8-15)30-20(26)13-25-22(28)18-3-1-2-4-19(18)23(25)29/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m0/s1
InChIKeyHUQHDXIUGQJPLG-OALUTQOASA-N
XLogP2.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 8763755
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 4558285
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928553
(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7741188
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 8675827
(3aR,7aR)-2-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124742317
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517
2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 42968304
(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581507
(4-phenoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097933
(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51511306
cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794372

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 7931069) is [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is HUQHDXIUGQJPLG-OALUTQOASA-N. The full InChI is InChI=1S/C23H18FNO5/c24-16-9-5-14(6-10-16)21(27)15-7-11-17(12-8-15)30-20(26)13-25-22(28)18-3-1-2-4-19(18)23(25)29/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m0/s1.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 407.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7931069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).