(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate

C18H20O5 — CID 2438152

IUPAC(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20O5/c1-12-5-7-13(8-6-12)11-23-18(19)14-9-16(21-3)17(22-4)10-15(14)20-2/h5-10H,11H2,1-4H3
InChIKeyNHMDMRQBCPWYIG-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.38
Rot. Bonds6

About (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate

(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate (PubChem CID 2438152) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
PubChem CID2438152
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20O5/c1-12-5-7-13(8-6-12)11-23-18(19)14-9-16(21-3)17(22-4)10-15(14)20-2/h5-10H,11H2,1-4H3
InChIKeyNHMDMRQBCPWYIG-UHFFFAOYSA-N
XLogP3.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2488136
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
(4-bromophenyl)methyl 2,5-dimethoxybenzoate
CID 43024000
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
CID 7235683
(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
CID 155325203
pyridin-2-ylmethyl 2,4,5-trimethoxybenzoate
CID 43008926
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
(4-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104783988
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
(5-methyl-3-pyridinyl)methyl 5-amino-2-methoxybenzoate
CID 102878333
(4-ethoxy-3-methoxyphenyl)methyl 5-fluoro-2-methoxybenzoate
CID 78837074

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate?
The IUPAC name of (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate (CID 2438152) is (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate?
The canonical SMILES for (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCc2ccc(C)cc2)cc1OC.
What is the InChIKey of (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate?
The InChIKey is NHMDMRQBCPWYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-12-5-7-13(8-6-12)11-23-18(19)14-9-16(21-3)17(22-4)10-15(14)20-2/h5-10H,11H2,1-4H3.
What are the key properties of (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate?
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate has a molecular weight of 316.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2438152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).