methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate

C18H18O4 — CID 122384679

IUPACmethyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3(C)OCCO3)cc2)cc1
InChIInChI=1S/C18H18O4/c1-18(21-11-12-22-18)16-9-7-14(8-10-16)13-3-5-15(6-4-13)17(19)20-2/h3-10H,11-12H2,1-2H3
InChIKeyIEOABYBQELGKCP-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.36
Rot. Bonds3

About methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate

methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate (PubChem CID 122384679) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
PubChem CID122384679
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3(C)OCCO3)cc2)cc1
InChIInChI=1S/C18H18O4/c1-18(21-11-12-22-18)16-9-7-14(8-10-16)13-3-5-15(6-4-13)17(19)20-2/h3-10H,11-12H2,1-2H3
InChIKeyIEOABYBQELGKCP-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethanone
CID 10845946
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424
[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 83959561
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
2-ethyl-2-phenyl-1,3-dioxolane;methyl benzoate
CID 143933613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate (CID 122384679) is methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C3(C)OCCO3)cc2)cc1.
What is the InChIKey of methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate?
The InChIKey is IEOABYBQELGKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-18(21-11-12-22-18)16-9-7-14(8-10-16)13-3-5-15(6-4-13)17(19)20-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate?
methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate is sourced from PubChem (CID 122384679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).