(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate

C63H92F2O8 — CID 88595179

IUPAC(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1
InChIInChI=1S/C32H47FO4.C31H45FO4/c1-3-5-7-9-11-12-13-15-16-24-35-28-20-18-27(19-21-28)32(34)37-29-22-23-31(30(33)26-29)36-25-17-14-10-8-6-4-2;1-3-5-7-9-11-12-14-15-23-34-27-19-17-26(18-20-27)31(33)36-28-21-22-30(29(32)25-28)35-24-16-13-10-8-6-4-2/h18-23,26H,3-17,24-25H2,1-2H3;17-22,25H,3-16,23-24H2,1-2H3
InChIKeyJYZHRUGPZKJGGO-UHFFFAOYSA-N
MW1015.42 g/mol
LogP19.00
Rot. Bonds41

About (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate

(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate (PubChem CID 88595179) has the molecular formula C63H92F2O8 and a molecular weight of 1015.42 g/mol. Its IUPAC name is (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate.

Molecular Properties

Compound Name(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
PubChem CID88595179
Molecular FormulaC63H92F2O8
Molecular Weight1015.42 g/mol
Exact Mass1014.68
IUPAC Name(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1
InChIInChI=1S/C32H47FO4.C31H45FO4/c1-3-5-7-9-11-12-13-15-16-24-35-28-20-18-27(19-21-28)32(34)37-29-22-23-31(30(33)26-29)36-25-17-14-10-8-6-4-2;1-3-5-7-9-11-12-14-15-23-34-27-19-17-26(18-20-27)31(33)36-28-21-22-30(29(32)25-28)35-24-16-13-10-8-6-4-2/h18-23,26H,3-17,24-25H2,1-2H3;17-22,25H,3-16,23-24H2,1-2H3
InChIKeyJYZHRUGPZKJGGO-UHFFFAOYSA-N
XLogP19.00
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.42
LogP ≤ 519.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(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-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate?
The IUPAC name of (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate (CID 88595179) is (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate.
What is the SMILES notation for (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate?
The canonical SMILES for (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1.
What is the InChIKey of (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate?
The InChIKey is JYZHRUGPZKJGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FO4.C31H45FO4/c1-3-5-7-9-11-12-13-15-16-24-35-28-20-18-27(19-21-28)32(34)37-29-22-23-31(30(33)26-29)36-25-17-14-10-8-6-4-2;1-3-5-7-9-11-12-14-15-23-34-27-19-17-26(18-20-27)31(33)36-28-21-22-30(29(32)25-28)35-24-16-13-10-8-6-4-2/h18-23,26H,3-17,24-25H2,1-2H3;17-22,25H,3-16,23-24H2,1-2H3.
What are the key properties of (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate?
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate has a molecular weight of 1015.42 g/mol, XLogP of 19.00, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate is sourced from PubChem (CID 88595179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).