(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate

C25H33FO4 — CID 54470472

IUPAC(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)c(F)c2)cc1
InChIInChI=1S/C25H33FO4/c1-3-5-7-9-17-28-21-13-11-20(12-14-21)25(27)30-22-15-16-24(23(26)19-22)29-18-10-8-6-4-2/h11-16,19H,3-10,17-18H2,1-2H3
InChIKeyXHZMBRZPNQRBQK-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.96
Rot. Bonds14

About (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate

(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate (PubChem CID 54470472) has the molecular formula C25H33FO4 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
PubChem CID54470472
Molecular FormulaC25H33FO4
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)c(F)c2)cc1
InChIInChI=1S/C25H33FO4/c1-3-5-7-9-17-28-21-13-11-20(12-14-21)25(27)30-22-15-16-24(23(26)19-22)29-18-10-8-6-4-2/h11-16,19H,3-10,17-18H2,1-2H3
InChIKeyXHZMBRZPNQRBQK-UHFFFAOYSA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate?
The IUPAC name of (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate (CID 54470472) is (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate.
What is the SMILES notation for (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate?
The canonical SMILES for (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)c(F)c2)cc1.
What is the InChIKey of (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate?
The InChIKey is XHZMBRZPNQRBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO4/c1-3-5-7-9-17-28-21-13-11-20(12-14-21)25(27)30-22-15-16-24(23(26)19-22)29-18-10-8-6-4-2/h11-16,19H,3-10,17-18H2,1-2H3.
What are the key properties of (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate?
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate has a molecular weight of 416.53 g/mol, XLogP of 6.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate is sourced from PubChem (CID 54470472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).