(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate

C30H34F2O3 — CID 57135080

IUPAC(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3F)cc2)cc1F
InChIInChI=1S/C30H34F2O3/c1-3-5-7-9-19-34-28-18-16-25(21-27(28)32)23-12-14-24(15-13-23)30(33)35-29-17-11-22(20-26(29)31)10-8-6-4-2/h11-18,20-21H,3-10,19H2,1-2H3
InChIKeyXLCNFVXZGIBTDU-UHFFFAOYSA-N
MW480.60 g/mol
LogP8.54
Rot. Bonds13

About (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate

(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate (PubChem CID 57135080) has the molecular formula C30H34F2O3 and a molecular weight of 480.60 g/mol. Its IUPAC name is (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate.

Molecular Properties

Compound Name(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
PubChem CID57135080
Molecular FormulaC30H34F2O3
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3F)cc2)cc1F
InChIInChI=1S/C30H34F2O3/c1-3-5-7-9-19-34-28-18-16-25(21-27(28)32)23-12-14-24(15-13-23)30(33)35-29-17-11-22(20-26(29)31)10-8-6-4-2/h11-18,20-21H,3-10,19H2,1-2H3
InChIKeyXLCNFVXZGIBTDU-UHFFFAOYSA-N
XLogP8.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
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-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate?
The IUPAC name of (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate (CID 57135080) is (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate.
What is the SMILES notation for (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate?
The canonical SMILES for (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate is CCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3F)cc2)cc1F.
What is the InChIKey of (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate?
The InChIKey is XLCNFVXZGIBTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2O3/c1-3-5-7-9-19-34-28-18-16-25(21-27(28)32)23-12-14-24(15-13-23)30(33)35-29-17-11-22(20-26(29)31)10-8-6-4-2/h11-18,20-21H,3-10,19H2,1-2H3.
What are the key properties of (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate?
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate has a molecular weight of 480.60 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate is sourced from PubChem (CID 57135080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).