4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid

C27H35NO5 — CID 102397652

IUPAC4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid
SMILESCCCCCCCCCCCCC12C=CC(O1)C1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)C12
InChIInChI=1S/C27H35NO5/c1-2-3-4-5-6-7-8-9-10-11-17-27-18-16-21(33-27)22-23(27)25(30)28(24(22)29)20-14-12-19(13-15-20)26(31)32/h12-16,18,21-23H,2-11,17H2,1H3,(H,31,32)
InChIKeyXFYRPALHGDYJPY-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.51
Rot. Bonds13

About 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid

4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid (PubChem CID 102397652) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid
PubChem CID102397652
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid
SMILESCCCCCCCCCCCCC12C=CC(O1)C1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)C12
InChIInChI=1S/C27H35NO5/c1-2-3-4-5-6-7-8-9-10-11-17-27-18-16-21(33-27)22-23(27)25(30)28(24(22)29)20-14-12-19(13-15-20)26(31)32/h12-16,18,21-23H,2-11,17H2,1H3,(H,31,32)
InChIKeyXFYRPALHGDYJPY-UHFFFAOYSA-N
XLogP5.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid (CID 102397652) is 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid is CCCCCCCCCCCCC12C=CC(O1)C1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)C12.
What is the InChIKey of 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid?
The InChIKey is XFYRPALHGDYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-2-3-4-5-6-7-8-9-10-11-17-27-18-16-21(33-27)22-23(27)25(30)28(24(22)29)20-14-12-19(13-15-20)26(31)32/h12-16,18,21-23H,2-11,17H2,1H3,(H,31,32).
What are the key properties of 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid?
4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid has a molecular weight of 453.58 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid is sourced from PubChem (CID 102397652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).