methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate

C20H16O4 — CID 11045424

IUPACmethyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate
SMILESCOC(=O)C(=O)[C@H]1Cc2ccccc2[C@H]1C(=C=O)c1ccccc1
InChIInChI=1S/C20H16O4/c1-24-20(23)19(22)16-11-14-9-5-6-10-15(14)18(16)17(12-21)13-7-3-2-4-8-13/h2-10,16,18H,11H2,1H3/t16-,18+/m0/s1
InChIKeyDTVSAWHJJURJCQ-FUHWJXTLSA-N
MW320.34 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate

methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate (PubChem CID 11045424) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate
PubChem CID11045424
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Namemethyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate
SMILESCOC(=O)C(=O)[C@H]1Cc2ccccc2[C@H]1C(=C=O)c1ccccc1
InChIInChI=1S/C20H16O4/c1-24-20(23)19(22)16-11-14-9-5-6-10-15(14)18(16)17(12-21)13-7-3-2-4-8-13/h2-10,16,18H,11H2,1H3/t16-,18+/m0/s1
InChIKeyDTVSAWHJJURJCQ-FUHWJXTLSA-N
XLogP2.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-(2-methoxy-2-oxoacetyl)-3,5-bis(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate
CID 14744222
2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
methyl (1R,2R)-1-phenacyl-2,3-dihydro-1H-indene-2-carboxylate
CID 102418918
[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-phenylmethanone
CID 15420517
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
1-carbamoyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 91536565
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
(1S,2R)-1-N,1-N-dimethyl-2,3-dihydro-1H-indene-1,2-dicarboxamide
CID 10681080
2-N-methyl-2,3-dihydro-1H-indene-1,2-dicarboxamide
CID 68988883
dimethyl (1S,2R,3R)-1-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 13171844

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate (CID 11045424) is methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate is COC(=O)C(=O)[C@H]1Cc2ccccc2[C@H]1C(=C=O)c1ccccc1.
What is the InChIKey of methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate?
The InChIKey is DTVSAWHJJURJCQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H16O4/c1-24-20(23)19(22)16-11-14-9-5-6-10-15(14)18(16)17(12-21)13-7-3-2-4-8-13/h2-10,16,18H,11H2,1H3/t16-,18+/m0/s1.
What are the key properties of methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate?
methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate has a molecular weight of 320.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[(1S,2S)-1-(2-oxo-1-phenylethenyl)-2,3-dihydro-1H-inden-2-yl]acetate is sourced from PubChem (CID 11045424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).