3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid

C23H20O5 — CID 170887038

IUPAC3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cc(OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H20O5/c24-21(14-23(25)26)20-13-19(27-15-17-7-3-1-4-8-17)11-12-22(20)28-16-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,25,26)
InChIKeyXGHPHGUYOWYUAY-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.50
Rot. Bonds9

About 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid

3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid (PubChem CID 170887038) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
PubChem CID170887038
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cc(OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H20O5/c24-21(14-23(25)26)20-13-19(27-15-17-7-3-1-4-8-17)11-12-22(20)28-16-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,25,26)
InChIKeyXGHPHGUYOWYUAY-UHFFFAOYSA-N
XLogP4.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
N-[4-(methylamino)-4-oxobutyl]-2,5-bis(phenylmethoxy)benzamide
CID 67653350
N-(6-hydroxyhexyl)-2,5-bis(phenylmethoxy)benzamide
CID 67718157
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
ethane;4-phenylmethoxyphthalic acid
CID 90802135
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
2,5-bis(phenylmethoxy)-N-(2-piperidin-1-ylethyl)benzamide
CID 139616736
2,5-bis[(3-fluorophenyl)methoxy]-N-phenylbenzamide
CID 141216434
N'-[2-(3,4-dimethylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 4938115
1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
CID 90811092

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid (CID 170887038) is 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid is O=C(O)CC(=O)c1cc(OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid?
The InChIKey is XGHPHGUYOWYUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c24-21(14-23(25)26)20-13-19(27-15-17-7-3-1-4-8-17)11-12-22(20)28-16-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,25,26).
What are the key properties of 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid?
3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid has a molecular weight of 376.41 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 170887038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).