5-pentyl-2,3-bis(phenylmethoxy)benzoic acid

C26H28O4 — CID 118026037

IUPAC5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
SMILESCCCCCc1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C26H28O4/c1-2-3-6-15-22-16-23(26(27)28)25(30-19-21-13-9-5-10-14-21)24(17-22)29-18-20-11-7-4-8-12-20/h4-5,7-14,16-17H,2-3,6,15,18-19H2,1H3,(H,27,28)
InChIKeyUCLIHFOWSQLQQO-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.28
Rot. Bonds11

About 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid

5-pentyl-2,3-bis(phenylmethoxy)benzoic acid (PubChem CID 118026037) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
PubChem CID118026037
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
SMILESCCCCCc1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C26H28O4/c1-2-3-6-15-22-16-23(26(27)28)25(30-19-21-13-9-5-10-14-21)24(17-22)29-18-20-11-7-4-8-12-20/h4-5,7-14,16-17H,2-3,6,15,18-19H2,1H3,(H,27,28)
InChIKeyUCLIHFOWSQLQQO-UHFFFAOYSA-N
XLogP6.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate
CID 130263523
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2,4-dioctyl-6-phenylmethoxyaniline
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N-methyl-3-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-amine
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5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene
CID 11103292
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
carbonic acid;pentylbenzene
CID 157127683
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-[(2-pentylphenyl)methoxy]benzoic acid
CID 67780957
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
3-hydroxy-2-phenylmethoxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid?
The IUPAC name of 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid (CID 118026037) is 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid.
What is the SMILES notation for 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid?
The canonical SMILES for 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid is CCCCCc1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid?
The InChIKey is UCLIHFOWSQLQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-2-3-6-15-22-16-23(26(27)28)25(30-19-21-13-9-5-10-14-21)24(17-22)29-18-20-11-7-4-8-12-20/h4-5,7-14,16-17H,2-3,6,15,18-19H2,1H3,(H,27,28).
What are the key properties of 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid?
5-pentyl-2,3-bis(phenylmethoxy)benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2,3-bis(phenylmethoxy)benzoic acid is sourced from PubChem (CID 118026037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).