4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

C29H19F4NO7 — CID 10231585

IUPAC4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)C2C(c3ccc(C(F)(F)F)c(F)c3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)O)cc1
InChIInChI=1S/C29H19F4NO7/c1-13(35)14-6-9-16(10-7-14)34-26(38)21-22(27(39)40)28(24(36)17-4-2-3-5-18(17)25(28)37)41-23(21)15-8-11-19(20(30)12-15)29(31,32)33/h2-12,21-23H,1H3,(H,34,38)(H,39,40)
InChIKeyVYQHIJBEPPMSLQ-UHFFFAOYSA-N
MW569.46 g/mol
LogP4.89
Rot. Bonds5

About 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 10231585) has the molecular formula C29H19F4NO7 and a molecular weight of 569.46 g/mol. Its IUPAC name is 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID10231585
Molecular FormulaC29H19F4NO7
Molecular Weight569.46 g/mol
Exact Mass569.11
IUPAC Name4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)C2C(c3ccc(C(F)(F)F)c(F)c3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)O)cc1
InChIInChI=1S/C29H19F4NO7/c1-13(35)14-6-9-16(10-7-14)34-26(38)21-22(27(39)40)28(24(36)17-4-2-3-5-18(17)25(28)37)41-23(21)15-8-11-19(20(30)12-15)29(31,32)33/h2-12,21-23H,1H3,(H,34,38)(H,39,40)
InChIKeyVYQHIJBEPPMSLQ-UHFFFAOYSA-N
XLogP4.89
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 10231585) is 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.
What is the SMILES notation for 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is CC(=O)c1ccc(NC(=O)C2C(c3ccc(C(F)(F)F)c(F)c3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)O)cc1.
What is the InChIKey of 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is VYQHIJBEPPMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4NO7/c1-13(35)14-6-9-16(10-7-14)34-26(38)21-22(27(39)40)28(24(36)17-4-2-3-5-18(17)25(28)37)41-23(21)15-8-11-19(20(30)12-15)29(31,32)33/h2-12,21-23H,1H3,(H,34,38)(H,39,40).
What are the key properties of 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 569.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 10231585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).