3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid

C20H20O5 — CID 174732842

IUPAC3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid
SMILESCCC1(COC(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)COC1
InChIInChI=1S/C20H20O5/c1-2-20(11-24-12-20)13-25-19(23)17-9-15(8-16(10-17)18(21)22)14-6-4-3-5-7-14/h3-10H,2,11-13H2,1H3,(H,21,22)
InChIKeyYWXDYKQEEOOHGY-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.64
Rot. Bonds6

About 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid

3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid (PubChem CID 174732842) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid.

Molecular Properties

Compound Name3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid
PubChem CID174732842
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid
SMILESCCC1(COC(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)COC1
InChIInChI=1S/C20H20O5/c1-2-20(11-24-12-20)13-25-19(23)17-9-15(8-16(10-17)18(21)22)14-6-4-3-5-7-14/h3-10H,2,11-13H2,1H3,(H,21,22)
InChIKeyYWXDYKQEEOOHGY-UHFFFAOYSA-N
XLogP3.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyloxetan-3-yl)methyl 3,4-dihydroxybenzoate
CID 177069934
1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate
CID 91733742
bis[(3-ethyloxetan-3-yl)methyl] benzene-1,3-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] naphthalene-2,3-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] naphthalene-2,6-dicarboxylate;bis[(3-methyloxetan-3-yl)methyl] benzene-1,3-dicarboxylate;bis[(3-methyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate;(3-ethyloxetan-3-yl)methyl naphthalene-1-carboxylate
CID 161009841
[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 163526354
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid
CID 58090307
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730
ethyl 4-azulen-2-ylbenzoate
CID 122206706
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
3-ethyl-3-[(2-phenylphenyl)methoxymethyl]oxetane
CID 139890005
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid?
The IUPAC name of 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid (CID 174732842) is 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid.
What is the SMILES notation for 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid?
The canonical SMILES for 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid is CCC1(COC(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)COC1.
What is the InChIKey of 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid?
The InChIKey is YWXDYKQEEOOHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-20(11-24-12-20)13-25-19(23)17-9-15(8-16(10-17)18(21)22)14-6-4-3-5-7-14/h3-10H,2,11-13H2,1H3,(H,21,22).
What are the key properties of 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid?
3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid is sourced from PubChem (CID 174732842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).