methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate

C18H14O3 — CID 139991496

IUPACmethyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C)cc2)c2ccccc2C1=O
InChIInChI=1S/C18H14O3/c1-11-7-9-12(10-8-11)15-13-5-3-4-6-14(13)17(19)16(15)18(20)21-2/h3-10H,1-2H3
InChIKeyCSCYQSGEFRAUPI-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.17
Rot. Bonds2

About methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate

methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate (PubChem CID 139991496) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
PubChem CID139991496
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Namemethyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C)cc2)c2ccccc2C1=O
InChIInChI=1S/C18H14O3/c1-11-7-9-12(10-8-11)15-13-5-3-4-6-14(13)17(19)16(15)18(20)21-2/h3-10H,1-2H3
InChIKeyCSCYQSGEFRAUPI-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102078584
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate
CID 67057833
methyl 2-(4-methylphenyl)-6-sulfanylbenzoate
CID 102144462
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911
ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
CID 87708805
ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102411940
dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate
CID 24974243
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate (CID 139991496) is methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate is COC(=O)C1=C(c2ccc(C)cc2)c2ccccc2C1=O.
What is the InChIKey of methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate?
The InChIKey is CSCYQSGEFRAUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-11-7-9-12(10-8-11)15-13-5-3-4-6-14(13)17(19)16(15)18(20)21-2/h3-10H,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate?
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate is sourced from PubChem (CID 139991496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).