2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid

C17H16O5 — CID 91863757

IUPAC2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
SMILESCOc1cc(C(C)=O)c(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C17H16O5/c1-11(18)13-8-15(21-2)16(9-14(13)17(19)20)22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyZANKHQLKMAPMMV-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.17
Rot. Bonds6

About 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid

2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid (PubChem CID 91863757) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
PubChem CID91863757
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
SMILESCOc1cc(C(C)=O)c(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C17H16O5/c1-11(18)13-8-15(21-2)16(9-14(13)17(19)20)22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyZANKHQLKMAPMMV-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid
CID 155235881
2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 158418562
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
1-(1,4,6,8-tetramethoxy-5-phenylmethoxynaphthalen-2-yl)ethanone
CID 11596386
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-4-(3-methoxypropoxy)-2-phenylmethoxybenzoyl chloride
CID 146330375

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid?
The IUPAC name of 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid (CID 91863757) is 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid?
The canonical SMILES for 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid is COc1cc(C(C)=O)c(C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid?
The InChIKey is ZANKHQLKMAPMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11(18)13-8-15(21-2)16(9-14(13)17(19)20)22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid?
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid has a molecular weight of 300.31 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 2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 91863757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).