2-acetyloxy-5-phenylmethoxybenzoic acid

C16H14O5 — CID 71396804

IUPAC2-acetyloxy-5-phenylmethoxybenzoic acid
SMILESCC(=O)Oc1ccc(OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H14O5/c1-11(17)21-15-8-7-13(9-14(15)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyABSKHIAMAMUORZ-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.89
Rot. Bonds5

About 2-acetyloxy-5-phenylmethoxybenzoic acid

2-acetyloxy-5-phenylmethoxybenzoic acid (PubChem CID 71396804) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-acetyloxy-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-phenylmethoxybenzoic acid
PubChem CID71396804
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-acetyloxy-5-phenylmethoxybenzoic acid
SMILESCC(=O)Oc1ccc(OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H14O5/c1-11(17)21-15-8-7-13(9-14(15)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyABSKHIAMAMUORZ-UHFFFAOYSA-N
XLogP2.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-acetyloxy-5-phenylmethoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
ethyl (2Z)-2-(2-acetyloxy-5-phenylmethoxyphenyl)-2-methoxyiminoacetate
CID 56599877
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345
[2-[(2-methyloxiran-2-yl)methoxy]-4-phenylmethoxyphenyl] acetate
CID 123744890
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
CID 170887038

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-phenylmethoxybenzoic acid?
The IUPAC name of 2-acetyloxy-5-phenylmethoxybenzoic acid (CID 71396804) is 2-acetyloxy-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-acetyloxy-5-phenylmethoxybenzoic acid?
The canonical SMILES for 2-acetyloxy-5-phenylmethoxybenzoic acid is CC(=O)Oc1ccc(OCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-phenylmethoxybenzoic acid?
The InChIKey is ABSKHIAMAMUORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-11(17)21-15-8-7-13(9-14(15)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-acetyloxy-5-phenylmethoxybenzoic acid?
2-acetyloxy-5-phenylmethoxybenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 71396804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).