2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid

C18H16O6 — CID 91863774

IUPAC2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
SMILESCOC(=O)c1ccccc1COc1ccc(C(C)=O)c(C(=O)O)c1
InChIInChI=1S/C18H16O6/c1-11(19)14-8-7-13(9-16(14)17(20)21)24-10-12-5-3-4-6-15(12)18(22)23-2/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyCKVXWMSCDMBTRP-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.95
Rot. Bonds6

About 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid

2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid (PubChem CID 91863774) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
PubChem CID91863774
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
SMILESCOC(=O)c1ccccc1COc1ccc(C(C)=O)c(C(=O)O)c1
InChIInChI=1S/C18H16O6/c1-11(19)14-8-7-13(9-16(14)17(20)21)24-10-12-5-3-4-6-15(12)18(22)23-2/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyCKVXWMSCDMBTRP-UHFFFAOYSA-N
XLogP2.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
CID 160711335
2-acetyl-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 91863786
2-[2-[(4-acetyl-3-methoxyphenoxy)methyl]phenyl]acetic acid
CID 91863926
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
methyl 2-acetamido-5-[(2-chlorophenyl)methoxy]benzoate
CID 25235967

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid?
The IUPAC name of 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid (CID 91863774) is 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid?
The canonical SMILES for 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid is COC(=O)c1ccccc1COc1ccc(C(C)=O)c(C(=O)O)c1.
What is the InChIKey of 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid?
The InChIKey is CKVXWMSCDMBTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-11(19)14-8-7-13(9-16(14)17(20)21)24-10-12-5-3-4-6-15(12)18(22)23-2/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid?
2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 91863774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).