4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid

C17H16O5 — CID 90164151

IUPAC4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(C)c1OCc1ccccc1
InChIInChI=1S/C17H16O5/c1-11-13(16(18)19)8-9-14(17(20)21-2)15(11)22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyPXOBVWZCNTWZLX-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.06
Rot. Bonds5

About 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid

4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid (PubChem CID 90164151) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
PubChem CID90164151
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(C)c1OCc1ccccc1
InChIInChI=1S/C17H16O5/c1-11-13(16(18)19)8-9-14(17(20)21-2)15(11)22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyPXOBVWZCNTWZLX-UHFFFAOYSA-N
XLogP3.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid
CID 67856313
methyl 4-phenylmethoxy-1-benzofuran-7-carboxylate
CID 142441350
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
dimethyl 8-hydroxy-3,4-dimethoxy-2-phenylmethoxynaphthalene-1,7-dicarboxylate
CID 67945020
methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate
CID 11090467
methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid?
The IUPAC name of 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid (CID 90164151) is 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid?
The canonical SMILES for 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid is COC(=O)c1ccc(C(=O)O)c(C)c1OCc1ccccc1.
What is the InChIKey of 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid?
The InChIKey is PXOBVWZCNTWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11-13(16(18)19)8-9-14(17(20)21-2)15(11)22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid?
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid is sourced from PubChem (CID 90164151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).