(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate

C23H22O8 — CID 84559516

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC
InChIInChI=1S/C23H22O8/c1-26-19-9-16(10-20(27-2)22(19)28-3)23(25)31-13-17-11-18(24)21(14-29-17)30-12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
InChIKeyLBASHEXMXMVABG-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.60
Rot. Bonds9

About (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 84559516) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
PubChem CID84559516
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC
InChIInChI=1S/C23H22O8/c1-26-19-9-16(10-20(27-2)22(19)28-3)23(25)31-13-17-11-18(24)21(14-29-17)30-12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
InChIKeyLBASHEXMXMVABG-UHFFFAOYSA-N
XLogP3.60
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate 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-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
CID 84558880
4-oxo-5-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)pyran-2-carboxamide
CID 42227009
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
CID 84559736
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 84559638
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
CID 167915613
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate
CID 84558689
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
CID 123388301
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate (CID 84559516) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is LBASHEXMXMVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O8/c1-26-19-9-16(10-20(27-2)22(19)28-3)23(25)31-13-17-11-18(24)21(14-29-17)30-12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3.
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 426.42 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 84559516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).