methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate

C20H22O4 — CID 118119638

IUPACmethyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(CCc2cc(C)cc(C(=O)OC)c2)c1
InChIInChI=1S/C20H22O4/c1-13-7-15(11-17(9-13)19(21)23-3)5-6-16-8-14(2)10-18(12-16)20(22)24-4/h7-12H,5-6H2,1-4H3
InChIKeyXVYKKXWQCPHJCE-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.66
Rot. Bonds5

About methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate

methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate (PubChem CID 118119638) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
PubChem CID118119638
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namemethyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(CCc2cc(C)cc(C(=O)OC)c2)c1
InChIInChI=1S/C20H22O4/c1-13-7-15(11-17(9-13)19(21)23-3)5-6-16-8-14(2)10-18(12-16)20(22)24-4/h7-12H,5-6H2,1-4H3
InChIKeyXVYKKXWQCPHJCE-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 89125580
CID 89125580
methyl 3-methyl-5-(2-methylpropyl)benzoate
CID 118269257
ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate
CID 176956995
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-formyl-5-methylbenzoate
CID 58369548
methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
CID 134272989
methyl 3-(1-methoxyethenyl)-5-propylbenzoate
CID 142037167
methyl 3-formyloxy-5-methylbenzoate
CID 170179005

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate?
The IUPAC name of methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate (CID 118119638) is methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate?
The canonical SMILES for methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate is COC(=O)c1cc(C)cc(CCc2cc(C)cc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate?
The InChIKey is XVYKKXWQCPHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-13-7-15(11-17(9-13)19(21)23-3)5-6-16-8-14(2)10-18(12-16)20(22)24-4/h7-12H,5-6H2,1-4H3.
What are the key properties of methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate?
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate has a molecular weight of 326.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate is sourced from PubChem (CID 118119638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).