(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid

C39H38Cl2F4N2O5 — CID 159222855

IUPAC(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
SMILESCCCCCc1ccc(C(=O)O)cc1.CCCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1.ClCCl.N#Cc1c(F)cc(O)cc1F
InChIInChI=1S/C19H17F2NO2.C12H16O2.C7H3F2NO.CH2Cl2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;8-6-1-4(11)2-7(9)5(6)3-10;2-1-3/h6-11H,2-5H2,1H3;6-9H,2-5H2,1H3,(H,13,14);1-2,11H;1H2
InChIKeyKRXLGFAUZAROHJ-UHFFFAOYSA-N
MW761.64 g/mol
LogP10.87
Rot. Bonds11

About (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid

(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid (PubChem CID 159222855) has the molecular formula C39H38Cl2F4N2O5 and a molecular weight of 761.64 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
PubChem CID159222855
Molecular FormulaC39H38Cl2F4N2O5
Molecular Weight761.64 g/mol
Exact Mass760.21
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
SMILESCCCCCc1ccc(C(=O)O)cc1.CCCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1.ClCCl.N#Cc1c(F)cc(O)cc1F
InChIInChI=1S/C19H17F2NO2.C12H16O2.C7H3F2NO.CH2Cl2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;8-6-1-4(11)2-7(9)5(6)3-10;2-1-3/h6-11H,2-5H2,1H3;6-9H,2-5H2,1H3,(H,13,14);1-2,11H;1H2
InChIKeyKRXLGFAUZAROHJ-UHFFFAOYSA-N
XLogP10.87
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.64
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
CID 163543701
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
CID 58203209
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
phenyl 4-octadecylbenzoate
CID 23321542
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid (CID 159222855) is (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid is CCCCCc1ccc(C(=O)O)cc1.CCCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1.ClCCl.N#Cc1c(F)cc(O)cc1F.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid?
The InChIKey is KRXLGFAUZAROHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2.C12H16O2.C7H3F2NO.CH2Cl2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;8-6-1-4(11)2-7(9)5(6)3-10;2-1-3/h6-11H,2-5H2,1H3;6-9H,2-5H2,1H3,(H,13,14);1-2,11H;1H2.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid?
(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid has a molecular weight of 761.64 g/mol, XLogP of 10.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid is sourced from PubChem (CID 159222855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).