2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate

C51H54O16 — CID 90720097

IUPAC2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate
SMILESCOCCOCOC(=O)c1cc(O)c(C)cc1-c1ccc(C(C)=O)cc1C(=O)OC.COCCOCOC(=O)c1cc(OCc2ccccc2)c(C)cc1-c1ccc(C(C)=O)cc1C(=O)OC
InChIInChI=1S/C29H30O8.C22H24O8/c1-19-14-24(23-11-10-22(20(2)30)15-25(23)28(31)34-4)26(29(32)37-18-35-13-12-33-3)16-27(19)36-17-21-8-6-5-7-9-21;1-13-9-17(16-6-5-15(14(2)23)10-18(16)21(25)28-4)19(11-20(13)24)22(26)30-12-29-8-7-27-3/h5-11,14-16H,12-13,17-18H2,1-4H3;5-6,9-11,24H,7-8,12H2,1-4H3
InChIKeyUZJPVOKBWOAQFO-UHFFFAOYSA-N
MW922.98 g/mol
LogP8.14
Rot. Bonds21

About 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate

2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate (PubChem CID 90720097) has the molecular formula C51H54O16 and a molecular weight of 922.98 g/mol. Its IUPAC name is 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate.

Molecular Properties

Compound Name2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate
PubChem CID90720097
Molecular FormulaC51H54O16
Molecular Weight922.98 g/mol
Exact Mass922.34
IUPAC Name2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate
SMILESCOCCOCOC(=O)c1cc(O)c(C)cc1-c1ccc(C(C)=O)cc1C(=O)OC.COCCOCOC(=O)c1cc(OCc2ccccc2)c(C)cc1-c1ccc(C(C)=O)cc1C(=O)OC
InChIInChI=1S/C29H30O8.C22H24O8/c1-19-14-24(23-11-10-22(20(2)30)15-25(23)28(31)34-4)26(29(32)37-18-35-13-12-33-3)16-27(19)36-17-21-8-6-5-7-9-21;1-13-9-17(16-6-5-15(14(2)23)10-18(16)21(25)28-4)19(11-20(13)24)22(26)30-12-29-8-7-27-3/h5-11,14-16H,12-13,17-18H2,1-4H3;5-6,9-11,24H,7-8,12H2,1-4H3
InChIKeyUZJPVOKBWOAQFO-UHFFFAOYSA-N
XLogP8.14
TPSA205.72 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.98
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate with MolForge

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Related Compounds

methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate
CID 20631666
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate
CID 130433587
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552
3,4-bis(2-methoxyethoxymethoxy)-N-phenylmethoxybenzamide
CID 131887821
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate?
The IUPAC name of 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate (CID 90720097) is 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate.
What is the SMILES notation for 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate?
The canonical SMILES for 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate is COCCOCOC(=O)c1cc(O)c(C)cc1-c1ccc(C(C)=O)cc1C(=O)OC.COCCOCOC(=O)c1cc(OCc2ccccc2)c(C)cc1-c1ccc(C(C)=O)cc1C(=O)OC.
What is the InChIKey of 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate?
The InChIKey is UZJPVOKBWOAQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O8.C22H24O8/c1-19-14-24(23-11-10-22(20(2)30)15-25(23)28(31)34-4)26(29(32)37-18-35-13-12-33-3)16-27(19)36-17-21-8-6-5-7-9-21;1-13-9-17(16-6-5-15(14(2)23)10-18(16)21(25)28-4)19(11-20(13)24)22(26)30-12-29-8-7-27-3/h5-11,14-16H,12-13,17-18H2,1-4H3;5-6,9-11,24H,7-8,12H2,1-4H3.
What are the key properties of 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate?
2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate has a molecular weight of 922.98 g/mol, XLogP of 8.14, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate is sourced from PubChem (CID 90720097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).