methyl 6-benzyl-4-oxopyran-3-carboxylate

C14H12O4 — CID 54671421

IUPACmethyl 6-benzyl-4-oxopyran-3-carboxylate
SMILESCOC(=O)c1coc(Cc2ccccc2)cc1=O
InChIInChI=1S/C14H12O4/c1-17-14(16)12-9-18-11(8-13(12)15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyQTNLPWNQLKXVJK-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.02
Rot. Bonds3

About methyl 6-benzyl-4-oxopyran-3-carboxylate

methyl 6-benzyl-4-oxopyran-3-carboxylate (PubChem CID 54671421) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 6-benzyl-4-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-4-oxopyran-3-carboxylate
PubChem CID54671421
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namemethyl 6-benzyl-4-oxopyran-3-carboxylate
SMILESCOC(=O)c1coc(Cc2ccccc2)cc1=O
InChIInChI=1S/C14H12O4/c1-17-14(16)12-9-18-11(8-13(12)15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyQTNLPWNQLKXVJK-UHFFFAOYSA-N
XLogP2.02
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-benzyl-1,2-oxazole-4-carboxylate
CID 14787243
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
2-benzyl-4-[(5-benzylfuran-3-yl)methoxymethyl]furan
CID 57262426
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[(2-methoxycarbonylanilino)methyl]furan-3-carboxylic acid
CID 104608185
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 5-(benzylamino)-4-chloro-2-(furan-2-ylmethylamino)benzoate
CID 71063330
methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate
CID 67077772
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-4-oxopyran-3-carboxylate?
The IUPAC name of methyl 6-benzyl-4-oxopyran-3-carboxylate (CID 54671421) is methyl 6-benzyl-4-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 6-benzyl-4-oxopyran-3-carboxylate?
The canonical SMILES for methyl 6-benzyl-4-oxopyran-3-carboxylate is COC(=O)c1coc(Cc2ccccc2)cc1=O.
What is the InChIKey of methyl 6-benzyl-4-oxopyran-3-carboxylate?
The InChIKey is QTNLPWNQLKXVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-17-14(16)12-9-18-11(8-13(12)15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3.
What are the key properties of methyl 6-benzyl-4-oxopyran-3-carboxylate?
methyl 6-benzyl-4-oxopyran-3-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-4-oxopyran-3-carboxylate is sourced from PubChem (CID 54671421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).