phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate

C16H12O4 — CID 101389680

IUPACphenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate
SMILESC[C@@]1(C(=O)Oc2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C16H12O4/c1-16(14(17)19-11-7-3-2-4-8-11)12-9-5-6-10-13(12)20-15(16)18/h2-10H,1H3/t16-/m1/s1
InChIKeyCTPLTCSLJQNGHB-MRXNPFEDSA-N
MW268.27 g/mol
LogP2.47
Rot. Bonds2

About phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate

phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate (PubChem CID 101389680) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namephenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate
PubChem CID101389680
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Namephenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate
SMILESC[C@@]1(C(=O)Oc2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C16H12O4/c1-16(14(17)19-11-7-3-2-4-8-11)12-9-5-6-10-13(12)20-15(16)18/h2-10H,1H3/t16-/m1/s1
InChIKeyCTPLTCSLJQNGHB-MRXNPFEDSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate
CID 102226593
phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 102475842
3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781
2-(9-methylxanthen-9-yl)propanoic acid
CID 19419331
3-acetyl-3-hydroxy-1-benzofuran-2-one
CID 59771901
3-[2-hydroxyethyl(methyl)amino]-3-phenyl-1-benzofuran-2-one
CID 13001542
phenyl (3R)-5-(4-methoxyphenyl)-3-methyl-2-oxofuran-3-carboxylate
CID 101389682
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
phenyl (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 101263641
(9-methylxanthen-9-yl)methanol
CID 57435258
(dimethylamino)methyl phenyl carbonate
CID 59882405
diphenyl oxalate;ethane
CID 162013592

Frequently Asked Questions

What is the IUPAC name of phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate?
The IUPAC name of phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate (CID 101389680) is phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate.
What is the SMILES notation for phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate?
The canonical SMILES for phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate is C[C@@]1(C(=O)Oc2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate?
The InChIKey is CTPLTCSLJQNGHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12O4/c1-16(14(17)19-11-7-3-2-4-8-11)12-9-5-6-10-13(12)20-15(16)18/h2-10H,1H3/t16-/m1/s1.
What are the key properties of phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate?
phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate is sourced from PubChem (CID 101389680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).