ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate

C38H34O6 — CID 69119436

IUPACethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C(=Cc1ccccc1)C(=O)c1cccc(C)c1.CCOC(=O)C1=C(c2ccccc2)c2ccc(C)cc2C1=O
InChIInChI=1S/C19H16O3.C19H18O3/c1-3-22-19(21)17-16(13-7-5-4-6-8-13)14-10-9-12(2)11-15(14)18(17)20;1-3-22-19(21)17(13-15-9-5-4-6-10-15)18(20)16-11-7-8-14(2)12-16/h4-11H,3H2,1-2H3;4-13H,3H2,1-2H3
InChIKeyJYJOAQOSVBDGRL-UHFFFAOYSA-N
MW586.68 g/mol
LogP7.38
Rot. Bonds8

About ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate

ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate (PubChem CID 69119436) has the molecular formula C38H34O6 and a molecular weight of 586.68 g/mol. Its IUPAC name is ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate
PubChem CID69119436
Molecular FormulaC38H34O6
Molecular Weight586.68 g/mol
Exact Mass586.24
IUPAC Nameethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C(=Cc1ccccc1)C(=O)c1cccc(C)c1.CCOC(=O)C1=C(c2ccccc2)c2ccc(C)cc2C1=O
InChIInChI=1S/C19H16O3.C19H18O3/c1-3-22-19(21)17-16(13-7-5-4-6-8-13)14-10-9-12(2)11-15(14)18(17)20;1-3-22-19(21)17(13-15-9-5-4-6-10-15)18(20)16-11-7-8-14(2)12-16/h4-11H,3H2,1-2H3;4-13H,3H2,1-2H3
InChIKeyJYJOAQOSVBDGRL-UHFFFAOYSA-N
XLogP7.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
CID 87708805
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
CID 143123720
ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate
CID 139201220
ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102411940
ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate
CID 102235999
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ethyl 3-oxo-1-phenyl-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]indene-2-carboxylate
CID 139204494
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate?
The IUPAC name of ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate (CID 69119436) is ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate?
The canonical SMILES for ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate is CCOC(=O)C(=Cc1ccccc1)C(=O)c1cccc(C)c1.CCOC(=O)C1=C(c2ccccc2)c2ccc(C)cc2C1=O.
What is the InChIKey of ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate?
The InChIKey is JYJOAQOSVBDGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3.C19H18O3/c1-3-22-19(21)17-16(13-7-5-4-6-8-13)14-10-9-12(2)11-15(14)18(17)20;1-3-22-19(21)17(13-15-9-5-4-6-10-15)18(20)16-11-7-8-14(2)12-16/h4-11H,3H2,1-2H3;4-13H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate?
ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate has a molecular weight of 586.68 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate is sourced from PubChem (CID 69119436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).