methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate

C13H14O3 — CID 24938421

IUPACmethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CCCCO2)cc1
InChIInChI=1S/C13H14O3/c1-15-13(14)11-7-5-10(6-8-11)12-4-2-3-9-16-12/h4-8H,2-3,9H2,1H3
InChIKeyXPCBACKAYHKLLR-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.62
Rot. Bonds2

About methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate

methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate (PubChem CID 24938421) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate
PubChem CID24938421
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CCCCO2)cc1
InChIInChI=1S/C13H14O3/c1-15-13(14)11-7-5-10(6-8-11)12-4-2-3-9-16-12/h4-8H,2-3,9H2,1H3
InChIKeyXPCBACKAYHKLLR-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dihydro-2H-pyran-6-yl)-N-methoxy-N-methylbenzamide
CID 73332951
3,4-dihydro-2H-pyran-6-yl-hydroxy-dimethylsilane;ethyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate;ethyl 4-iodobenzoate
CID 162117324
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate
CID 101356159
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 58406511
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
CID 5214239
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424
methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
CID 122384679

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate?
The IUPAC name of methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate (CID 24938421) is methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate?
The canonical SMILES for methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate is COC(=O)c1ccc(C2=CCCCO2)cc1.
What is the InChIKey of methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate?
The InChIKey is XPCBACKAYHKLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-15-13(14)11-7-5-10(6-8-11)12-4-2-3-9-16-12/h4-8H,2-3,9H2,1H3.
What are the key properties of methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate?
methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate has a molecular weight of 218.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-2H-pyran-6-yl)benzoate is sourced from PubChem (CID 24938421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).