5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

C26H15Br2F2NO6 — CID 10189534

IUPAC5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc(F)c(F)c1)C1C(c2ccc(Br)c(Br)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C26H15Br2F2NO6/c27-15-7-5-11(9-16(15)28)21-19(24(34)31-12-6-8-17(29)18(30)10-12)20(25(35)36)26(37-21)22(32)13-3-1-2-4-14(13)23(26)33/h1-10,19-21H,(H,31,34)(H,35,36)
InChIKeyPWNMQAALLCDGNQ-UHFFFAOYSA-N
MW635.21 g/mol
LogP5.33
Rot. Bonds4

About 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 10189534) has the molecular formula C26H15Br2F2NO6 and a molecular weight of 635.21 g/mol. Its IUPAC name is 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID10189534
Molecular FormulaC26H15Br2F2NO6
Molecular Weight635.21 g/mol
Exact Mass632.92
IUPAC Name5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc(F)c(F)c1)C1C(c2ccc(Br)c(Br)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C26H15Br2F2NO6/c27-15-7-5-11(9-16(15)28)21-19(24(34)31-12-6-8-17(29)18(30)10-12)20(25(35)36)26(37-21)22(32)13-3-1-2-4-14(13)23(26)33/h1-10,19-21H,(H,31,34)(H,35,36)
InChIKeyPWNMQAALLCDGNQ-UHFFFAOYSA-N
XLogP5.33
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.21
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', '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'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 10189534) is 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.
What is the SMILES notation for 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is O=C(Nc1ccc(F)c(F)c1)C1C(c2ccc(Br)c(Br)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O.
What is the InChIKey of 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is PWNMQAALLCDGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Br2F2NO6/c27-15-7-5-11(9-16(15)28)21-19(24(34)31-12-6-8-17(29)18(30)10-12)20(25(35)36)26(37-21)22(32)13-3-1-2-4-14(13)23(26)33/h1-10,19-21H,(H,31,34)(H,35,36).
What are the key properties of 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 635.21 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 10189534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).