(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid

C19H15ClO4 — CID 101098502

IUPAC(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
SMILESC[C@]12Cc3ccc(-c4ccc(Cl)cc4)cc3[C@H]1[C@H](C(=O)O)C(=O)O2
InChIInChI=1S/C19H15ClO4/c1-19-9-12-3-2-11(10-4-6-13(20)7-5-10)8-14(12)16(19)15(17(21)22)18(23)24-19/h2-8,15-16H,9H2,1H3,(H,21,22)/t15-,16+,19+/m1/s1
InChIKeyFWQAUDJSJGPSQD-GJYPPUQNSA-N
MW342.78 g/mol
LogP3.66
Rot. Bonds2

About (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid

(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid (PubChem CID 101098502) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
PubChem CID101098502
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
SMILESC[C@]12Cc3ccc(-c4ccc(Cl)cc4)cc3[C@H]1[C@H](C(=O)O)C(=O)O2
InChIInChI=1S/C19H15ClO4/c1-19-9-12-3-2-11(10-4-6-13(20)7-5-10)8-14(12)16(19)15(17(21)22)18(23)24-19/h2-8,15-16H,9H2,1H3,(H,21,22)/t15-,16+,19+/m1/s1
InChIKeyFWQAUDJSJGPSQD-GJYPPUQNSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,8bR)-7-chloro-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
CID 10754263
3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione
CID 90823705
6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid
CID 10615551
6-(4-chlorophenyl)-1-hydroxy-2,3-dihydroindole-2-carboxylic acid
CID 174666733
[7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl] carbamate
CID 175568823
5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 59335739
4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione
CID 67072682
2-(2-oxooxetan-3-yl)-4-phenylbenzamide
CID 91097658
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid
CID 62324133
(5S)-3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 93019883
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid?
The IUPAC name of (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid (CID 101098502) is (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid.
What is the SMILES notation for (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid?
The canonical SMILES for (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid is C[C@]12Cc3ccc(-c4ccc(Cl)cc4)cc3[C@H]1[C@H](C(=O)O)C(=O)O2.
What is the InChIKey of (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid?
The InChIKey is FWQAUDJSJGPSQD-GJYPPUQNSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-19-9-12-3-2-11(10-4-6-13(20)7-5-10)8-14(12)16(19)15(17(21)22)18(23)24-19/h2-8,15-16H,9H2,1H3,(H,21,22)/t15-,16+,19+/m1/s1.
What are the key properties of (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid?
(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid has a molecular weight of 342.78 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid is sourced from PubChem (CID 101098502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).