4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

C24H21Cl2NO6 — CID 10206632

IUPAC4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESCC(C)(C)NC(=O)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C24H21Cl2NO6/c1-23(2,3)27-21(30)16-17(22(31)32)24(19(28)12-6-4-5-7-13(12)20(24)29)33-18(16)11-8-9-14(25)15(26)10-11/h4-10,16-18H,1-3H3,(H,27,30)(H,31,32)
InChIKeyHYVGWFKZIHKIQE-UHFFFAOYSA-N
MW490.34 g/mol
LogP4.11
Rot. Bonds3

About 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 10206632) has the molecular formula C24H21Cl2NO6 and a molecular weight of 490.34 g/mol. Its IUPAC name is 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID10206632
Molecular FormulaC24H21Cl2NO6
Molecular Weight490.34 g/mol
Exact Mass489.07
IUPAC Name4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESCC(C)(C)NC(=O)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C24H21Cl2NO6/c1-23(2,3)27-21(30)16-17(22(31)32)24(19(28)12-6-4-5-7-13(12)20(24)29)33-18(16)11-8-9-14(25)15(26)10-11/h4-10,16-18H,1-3H3,(H,27,30)(H,31,32)
InChIKeyHYVGWFKZIHKIQE-UHFFFAOYSA-N
XLogP4.11
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 54.11
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'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 10206632) is 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.
What is the SMILES notation for 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is CC(C)(C)NC(=O)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O.
What is the InChIKey of 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is HYVGWFKZIHKIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO6/c1-23(2,3)27-21(30)16-17(22(31)32)24(19(28)12-6-4-5-7-13(12)20(24)29)33-18(16)11-8-9-14(25)15(26)10-11/h4-10,16-18H,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 490.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 10206632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).