5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide

C33H45NO7 — CID 139987094

IUPAC5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C1C2C(=O)OC(=O)C2c2ccccc2C1C1CC(=O)OC1=O
InChIInChI=1S/C33H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-34-30(36)28-26(24-21-25(35)40-31(24)37)22-18-15-16-19-23(22)27-29(28)33(39)41-32(27)38/h15-16,18-19,24,26-29H,2-14,17,20-21H2,1H3,(H,34,36)
InChIKeyNOBSUYVMAQLRAP-UHFFFAOYSA-N
MW567.72 g/mol
LogP5.87
Rot. Bonds17

About 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide

5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide (PubChem CID 139987094) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide
PubChem CID139987094
Molecular FormulaC33H45NO7
Molecular Weight567.72 g/mol
Exact Mass567.32
IUPAC Name5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C1C2C(=O)OC(=O)C2c2ccccc2C1C1CC(=O)OC1=O
InChIInChI=1S/C33H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-34-30(36)28-26(24-21-25(35)40-31(24)37)22-18-15-16-19-23(22)27-29(28)33(39)41-32(27)38/h15-16,18-19,24,26-29H,2-14,17,20-21H2,1H3,(H,34,36)
InChIKeyNOBSUYVMAQLRAP-UHFFFAOYSA-N
XLogP5.87
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide (CID 139987094) is 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide is CCCCCCCCCCCCCCCCNC(=O)C1C2C(=O)OC(=O)C2c2ccccc2C1C1CC(=O)OC1=O.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide?
The InChIKey is NOBSUYVMAQLRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-34-30(36)28-26(24-21-25(35)40-31(24)37)22-18-15-16-19-23(22)27-29(28)33(39)41-32(27)38/h15-16,18-19,24,26-29H,2-14,17,20-21H2,1H3,(H,34,36).
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide?
5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide has a molecular weight of 567.72 g/mol, XLogP of 5.87, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxooxolan-3-yl)-N-hexadecyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-carboxamide is sourced from PubChem (CID 139987094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).