1-hydroxyheptyl 4-phenylmethoxybenzoate

C21H26O4 — CID 141216856

IUPAC1-hydroxyheptyl 4-phenylmethoxybenzoate
SMILESCCCCCCC(O)OC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26O4/c1-2-3-4-8-11-20(22)25-21(23)18-12-14-19(15-13-18)24-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20,22H,2-4,8,11,16H2,1H3
InChIKeyPGKHMPIXUVIEGM-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.71
Rot. Bonds10

About 1-hydroxyheptyl 4-phenylmethoxybenzoate

1-hydroxyheptyl 4-phenylmethoxybenzoate (PubChem CID 141216856) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-hydroxyheptyl 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name1-hydroxyheptyl 4-phenylmethoxybenzoate
PubChem CID141216856
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name1-hydroxyheptyl 4-phenylmethoxybenzoate
SMILESCCCCCCC(O)OC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26O4/c1-2-3-4-8-11-20(22)25-21(23)18-12-14-19(15-13-18)24-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20,22H,2-4,8,11,16H2,1H3
InChIKeyPGKHMPIXUVIEGM-UHFFFAOYSA-N
XLogP4.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
CID 139665002
1-hydroxydecyl benzoate
CID 54112556
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
CID 139696533
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 139788473
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
phenoxymethylbenzene;tetradecane
CID 175006528

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyheptyl 4-phenylmethoxybenzoate?
The IUPAC name of 1-hydroxyheptyl 4-phenylmethoxybenzoate (CID 141216856) is 1-hydroxyheptyl 4-phenylmethoxybenzoate.
What is the SMILES notation for 1-hydroxyheptyl 4-phenylmethoxybenzoate?
The canonical SMILES for 1-hydroxyheptyl 4-phenylmethoxybenzoate is CCCCCCC(O)OC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-hydroxyheptyl 4-phenylmethoxybenzoate?
The InChIKey is PGKHMPIXUVIEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-2-3-4-8-11-20(22)25-21(23)18-12-14-19(15-13-18)24-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20,22H,2-4,8,11,16H2,1H3.
What are the key properties of 1-hydroxyheptyl 4-phenylmethoxybenzoate?
1-hydroxyheptyl 4-phenylmethoxybenzoate has a molecular weight of 342.44 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyheptyl 4-phenylmethoxybenzoate is sourced from PubChem (CID 141216856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).