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

C28H20Cl2N2O7 — CID 10166712

IUPAC4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESCC(=O)Nc1ccc(NC(=O)C2C(c3ccc(Cl)c(Cl)c3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)O)cc1
InChIInChI=1S/C28H20Cl2N2O7/c1-13(33)31-15-7-9-16(10-8-15)32-26(36)21-22(27(37)38)28(24(34)17-4-2-3-5-18(17)25(28)35)39-23(21)14-6-11-19(29)20(30)12-14/h2-12,21-23H,1H3,(H,31,33)(H,32,36)(H,37,38)
InChIKeyDJWAWTFHWDDPMF-UHFFFAOYSA-N
MW567.38 g/mol
LogP4.80
Rot. Bonds5

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

4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 10166712) has the molecular formula C28H20Cl2N2O7 and a molecular weight of 567.38 g/mol. Its IUPAC name is 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID10166712
Molecular FormulaC28H20Cl2N2O7
Molecular Weight567.38 g/mol
Exact Mass566.06
IUPAC Name4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESCC(=O)Nc1ccc(NC(=O)C2C(c3ccc(Cl)c(Cl)c3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)O)cc1
InChIInChI=1S/C28H20Cl2N2O7/c1-13(33)31-15-7-9-16(10-8-15)32-26(36)21-22(27(37)38)28(24(34)17-4-2-3-5-18(17)25(28)35)39-23(21)14-6-11-19(29)20(30)12-14/h2-12,21-23H,1H3,(H,31,33)(H,32,36)(H,37,38)
InChIKeyDJWAWTFHWDDPMF-UHFFFAOYSA-N
XLogP4.80
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.38
LogP ≤ 54.80
H-Bond Donors ≤ 53
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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Related Compounds

4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10304578
5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10282058
4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10206632
4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10118725
sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 101346256
(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 58785354
4'-[(4-acetylphenyl)carbamoyl]-5'-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10231585
ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 58715488
5'-(3,4-dibromophenyl)-4'-[(3,4-difluorophenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10189534
5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 20739763
dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
CID 102073502
(1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
CID 66600655

Frequently Asked Questions

What is the IUPAC name of 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 10166712) is 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.
What is the SMILES notation for 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is CC(=O)Nc1ccc(NC(=O)C2C(c3ccc(Cl)c(Cl)c3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)O)cc1.
What is the InChIKey of 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is DJWAWTFHWDDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O7/c1-13(33)31-15-7-9-16(10-8-15)32-26(36)21-22(27(37)38)28(24(34)17-4-2-3-5-18(17)25(28)35)39-23(21)14-6-11-19(29)20(30)12-14/h2-12,21-23H,1H3,(H,31,33)(H,32,36)(H,37,38).
What are the key properties of 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?
4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 567.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 10166712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).