[3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate

C18H18F2O4 — CID 123299403

IUPAC[3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate
SMILESCCCCC(O)Oc1c(F)cc(OC(=O)c2ccccc2)cc1F
InChIInChI=1S/C18H18F2O4/c1-2-3-9-16(21)24-17-14(19)10-13(11-15(17)20)23-18(22)12-7-5-4-6-8-12/h4-8,10-11,16,21H,2-3,9H2,1H3
InChIKeyMUQBAFXMHZWPOH-UHFFFAOYSA-N
MW336.33 g/mol
LogP4.07
Rot. Bonds7

About [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate

[3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate (PubChem CID 123299403) has the molecular formula C18H18F2O4 and a molecular weight of 336.33 g/mol. Its IUPAC name is [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate
PubChem CID123299403
Molecular FormulaC18H18F2O4
Molecular Weight336.33 g/mol
Exact Mass336.12
IUPAC Name[3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate
SMILESCCCCC(O)Oc1c(F)cc(OC(=O)c2ccccc2)cc1F
InChIInChI=1S/C18H18F2O4/c1-2-3-9-16(21)24-17-14(19)10-13(11-15(17)20)23-18(22)12-7-5-4-6-8-12/h4-8,10-11,16,21H,2-3,9H2,1H3
InChIKeyMUQBAFXMHZWPOH-UHFFFAOYSA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxydecyl benzoate
CID 54112556
1-phenoxyhexadecan-1-ol
CID 140512988
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
(2-butanoyl-4,6-difluorophenyl) benzoate
CID 141250021
(3-butanoylphenyl) benzoate
CID 141249962
(4-pentanoylphenyl) benzoate
CID 175812207
1-hydroxybutyl benzoate
CID 23042733
3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one
CID 151136229
2-bromohexanoyl benzenecarboperoxoate
CID 19863301
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
benzoic acid;decan-5-ol
CID 71345643
[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
CID 140733902

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate?
The IUPAC name of [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate (CID 123299403) is [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate.
What is the SMILES notation for [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate?
The canonical SMILES for [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate is CCCCC(O)Oc1c(F)cc(OC(=O)c2ccccc2)cc1F.
What is the InChIKey of [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate?
The InChIKey is MUQBAFXMHZWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O4/c1-2-3-9-16(21)24-17-14(19)10-13(11-15(17)20)23-18(22)12-7-5-4-6-8-12/h4-8,10-11,16,21H,2-3,9H2,1H3.
What are the key properties of [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate?
[3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate has a molecular weight of 336.33 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(1-hydroxypentoxy)phenyl] benzoate is sourced from PubChem (CID 123299403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).