4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid

C18H18O5 — CID 68632003

IUPAC4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid
SMILESCCOC(=O)Cc1cccc(-c2ccc(C(=O)O)cc2)c1OC
InChIInChI=1S/C18H18O5/c1-3-23-16(19)11-14-5-4-6-15(17(14)22-2)12-7-9-13(10-8-12)18(20)21/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyZRAUEFRHXZTQJB-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.17
Rot. Bonds6

About 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid

4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid (PubChem CID 68632003) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid
PubChem CID68632003
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid
SMILESCCOC(=O)Cc1cccc(-c2ccc(C(=O)O)cc2)c1OC
InChIInChI=1S/C18H18O5/c1-3-23-16(19)11-14-5-4-6-15(17(14)22-2)12-7-9-13(10-8-12)18(20)21/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyZRAUEFRHXZTQJB-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227875
methyl 3-(2-ethoxy-2-oxoethyl)-2-methoxybenzoate
CID 164678824
4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
CID 132537880
4-naphthalen-1-ylbenzoic acid
CID 2760151
ethyl 2-(4-phenylphenyl)acetate;2-(2-phenylphenyl)acetic acid
CID 70442423
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl 2-[2-(ethylaminomethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 68627660
2-methoxy-3-(4-methoxycarbonylphenyl)benzoic acid
CID 53227127
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid
CID 167486607
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid (CID 68632003) is 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid is CCOC(=O)Cc1cccc(-c2ccc(C(=O)O)cc2)c1OC.
What is the InChIKey of 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid?
The InChIKey is ZRAUEFRHXZTQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-23-16(19)11-14-5-4-6-15(17(14)22-2)12-7-9-13(10-8-12)18(20)21/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid?
4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 68632003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).