(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate

C61H70F4O6 — CID 88595180

IUPAC(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CC)cc3F)cc2)cc1F.CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC)cc3F)cc2)cc1F
InChIInChI=1S/C31H36F2O3.C30H34F2O3/c1-3-5-6-7-8-9-10-20-35-29-19-17-26(22-28(29)33)24-13-15-25(16-14-24)31(34)36-30-18-12-23(11-4-2)21-27(30)32;1-3-5-6-7-8-9-10-19-34-28-18-16-25(21-27(28)32)23-12-14-24(15-13-23)30(33)35-29-17-11-22(4-2)20-26(29)31/h12-19,21-22H,3-11,20H2,1-2H3;11-18,20-21H,3-10,19H2,1-2H3
InChIKeyUNVLSEWIPXTYRT-UHFFFAOYSA-N
MW975.22 g/mol
LogP17.48
Rot. Bonds27

About (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate

(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate (PubChem CID 88595180) has the molecular formula C61H70F4O6 and a molecular weight of 975.22 g/mol. Its IUPAC name is (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
PubChem CID88595180
Molecular FormulaC61H70F4O6
Molecular Weight975.22 g/mol
Exact Mass974.51
IUPAC Name(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CC)cc3F)cc2)cc1F.CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC)cc3F)cc2)cc1F
InChIInChI=1S/C31H36F2O3.C30H34F2O3/c1-3-5-6-7-8-9-10-20-35-29-19-17-26(22-28(29)33)24-13-15-25(16-14-24)31(34)36-30-18-12-23(11-4-2)21-27(30)32;1-3-5-6-7-8-9-10-19-34-28-18-16-25(21-27(28)32)23-12-14-24(15-13-23)30(33)35-29-17-11-22(4-2)20-26(29)31/h12-19,21-22H,3-11,20H2,1-2H3;11-18,20-21H,3-10,19H2,1-2H3
InChIKeyUNVLSEWIPXTYRT-UHFFFAOYSA-N
XLogP17.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.22
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate?
The IUPAC name of (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate (CID 88595180) is (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate.
What is the SMILES notation for (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate?
The canonical SMILES for (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate is CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CC)cc3F)cc2)cc1F.CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC)cc3F)cc2)cc1F.
What is the InChIKey of (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate?
The InChIKey is UNVLSEWIPXTYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2O3.C30H34F2O3/c1-3-5-6-7-8-9-10-20-35-29-19-17-26(22-28(29)33)24-13-15-25(16-14-24)31(34)36-30-18-12-23(11-4-2)21-27(30)32;1-3-5-6-7-8-9-10-19-34-28-18-16-25(21-27(28)32)23-12-14-24(15-13-23)30(33)35-29-17-11-22(4-2)20-26(29)31/h12-19,21-22H,3-11,20H2,1-2H3;11-18,20-21H,3-10,19H2,1-2H3.
What are the key properties of (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate?
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate has a molecular weight of 975.22 g/mol, XLogP of 17.48, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate is sourced from PubChem (CID 88595180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).