(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate

C35H44F2O4 — CID 57211549

IUPAC(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(F)c3)cc2)cc1F
InChIInChI=1S/C35H44F2O4/c1-3-5-7-9-11-13-23-39-33-21-19-29(25-31(33)36)27-15-17-28(18-16-27)35(38)41-30-20-22-34(32(37)26-30)40-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyREKSDWNJOBZTLX-UHFFFAOYSA-N
MW566.73 g/mol
LogP10.33
Rot. Bonds19

About (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate

(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate (PubChem CID 57211549) has the molecular formula C35H44F2O4 and a molecular weight of 566.73 g/mol. Its IUPAC name is (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
PubChem CID57211549
Molecular FormulaC35H44F2O4
Molecular Weight566.73 g/mol
Exact Mass566.32
IUPAC Name(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(F)c3)cc2)cc1F
InChIInChI=1S/C35H44F2O4/c1-3-5-7-9-11-13-23-39-33-21-19-29(25-31(33)36)27-15-17-28(18-16-27)35(38)41-30-20-22-34(32(37)26-30)40-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyREKSDWNJOBZTLX-UHFFFAOYSA-N
XLogP10.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 510.33
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

(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The IUPAC name of (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate (CID 57211549) is (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate.
What is the SMILES notation for (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The canonical SMILES for (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(F)c3)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The InChIKey is REKSDWNJOBZTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2O4/c1-3-5-7-9-11-13-23-39-33-21-19-29(25-31(33)36)27-15-17-28(18-16-27)35(38)41-30-20-22-34(32(37)26-30)40-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3.
What are the key properties of (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate has a molecular weight of 566.73 g/mol, XLogP of 10.33, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate is sourced from PubChem (CID 57211549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).