4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

C26H15BrCl3NO6 — CID 10304578

IUPAC4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C26H15BrCl3NO6/c27-15-7-6-12(10-17(15)29)31-24(34)19-20(25(35)36)26(22(32)13-3-1-2-4-14(13)23(26)33)37-21(19)11-5-8-16(28)18(30)9-11/h1-10,19-21H,(H,31,34)(H,35,36)
InChIKeyLUDWNMGQEOSNBT-UHFFFAOYSA-N
MW623.67 g/mol
LogP6.25
Rot. Bonds4

About 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 10304578) has the molecular formula C26H15BrCl3NO6 and a molecular weight of 623.67 g/mol. Its IUPAC name is 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID10304578
Molecular FormulaC26H15BrCl3NO6
Molecular Weight623.67 g/mol
Exact Mass620.91
IUPAC Name4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C26H15BrCl3NO6/c27-15-7-6-12(10-17(15)29)31-24(34)19-20(25(35)36)26(22(32)13-3-1-2-4-14(13)23(26)33)37-21(19)11-5-8-16(28)18(30)9-11/h1-10,19-21H,(H,31,34)(H,35,36)
InChIKeyLUDWNMGQEOSNBT-UHFFFAOYSA-N
XLogP6.25
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 56.25
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 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 10304578) is 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.
What is the SMILES notation for 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is O=C(Nc1ccc(Br)c(Cl)c1)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O.
What is the InChIKey of 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is LUDWNMGQEOSNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrCl3NO6/c27-15-7-6-12(10-17(15)29)31-24(34)19-20(25(35)36)26(22(32)13-3-1-2-4-14(13)23(26)33)37-21(19)11-5-8-16(28)18(30)9-11/h1-10,19-21H,(H,31,34)(H,35,36).
What are the key properties of 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 623.67 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 10304578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).