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

C27H28O5 — CID 141320094

IUPAC2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
SMILESCCCCC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C27H28O5/c1-2-3-14-24(28)27-22(16-26(29)30)15-23(31-18-20-10-6-4-7-11-20)17-25(27)32-19-21-12-8-5-9-13-21/h4-13,15,17H,2-3,14,16,18-19H2,1H3,(H,29,30)
InChIKeyJYWXROJXPJNZCV-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.84
Rot. Bonds12

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

2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid (PubChem CID 141320094) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
PubChem CID141320094
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
SMILESCCCCC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C27H28O5/c1-2-3-14-24(28)27-22(16-26(29)30)15-23(31-18-20-10-6-4-7-11-20)17-25(27)32-19-21-12-8-5-9-13-21/h4-13,15,17H,2-3,14,16,18-19H2,1H3,(H,29,30)
InChIKeyJYWXROJXPJNZCV-UHFFFAOYSA-N
XLogP5.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic 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-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
CID 141320097
2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
CID 141184822
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
ethyl 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetate
CID 141184311
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate
CID 141184839
2-(2-ethoxy-4-phenylmethoxyphenyl)acetic acid
CID 22087415
methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
CID 132557168
2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
CID 91863265
2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid
CID 150939552

Frequently Asked Questions

What is the IUPAC name of 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid (CID 141320094) is 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid is CCCCC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid?
The InChIKey is JYWXROJXPJNZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-2-3-14-24(28)27-22(16-26(29)30)15-23(31-18-20-10-6-4-7-11-20)17-25(27)32-19-21-12-8-5-9-13-21/h4-13,15,17H,2-3,14,16,18-19H2,1H3,(H,29,30).
What are the key properties of 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid?
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid has a molecular weight of 432.52 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 141320094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).