[4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile

C50H42F4N2O4 — CID 144847426

IUPAC[4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2ccc(C#N)cc2)c(F)c1.N#Cc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCCCc4ccc(C=O)c(F)c4)cc3F)cc2F)cc1
InChIInChI=1S/C36H32F3NO3.C14H10FNO/c37-33-20-25(10-16-29(33)24-41)8-6-4-2-1-3-5-7-9-26-13-18-32(34(38)21-26)36(42)43-30-17-19-31(35(39)22-30)28-14-11-27(23-40)12-15-28;1-17-12-6-7-13(14(15)8-12)11-4-2-10(9-16)3-5-11/h10-22,24H,1-9H2;2-8H,1H3
InChIKeyQCJONTCIRDQQLE-UHFFFAOYSA-N
MW810.89 g/mol
LogP12.56
Rot. Bonds16

About [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile

[4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile (PubChem CID 144847426) has the molecular formula C50H42F4N2O4 and a molecular weight of 810.89 g/mol. Its IUPAC name is [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name[4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile
PubChem CID144847426
Molecular FormulaC50H42F4N2O4
Molecular Weight810.89 g/mol
Exact Mass810.31
IUPAC Name[4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2ccc(C#N)cc2)c(F)c1.N#Cc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCCCc4ccc(C=O)c(F)c4)cc3F)cc2F)cc1
InChIInChI=1S/C36H32F3NO3.C14H10FNO/c37-33-20-25(10-16-29(33)24-41)8-6-4-2-1-3-5-7-9-26-13-18-32(34(38)21-26)36(42)43-30-17-19-31(35(39)22-30)28-14-11-27(23-40)12-15-28;1-17-12-6-7-13(14(15)8-12)11-4-2-10(9-16)3-5-11/h10-22,24H,1-9H2;2-8H,1H3
InChIKeyQCJONTCIRDQQLE-UHFFFAOYSA-N
XLogP12.56
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.89
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
4-[4-[8-[4-(4-cyanophenyl)-3-fluorophenoxy]octyl]-2-fluorophenyl]benzonitrile;2-fluoro-4-[4-[3-fluoro-4-(4-fluorophenyl)phenoxy]butyl]-1-(4-fluorophenyl)benzene;2-fluoro-4-[6-[3-fluoro-4-(4-fluorophenyl)phenoxy]hexyl]-1-(4-fluorophenyl)benzene
CID 159057250
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile
CID 134602728
[4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate
CID 144581650
3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
CID 123362678
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637
(4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate
CID 157432682
(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate
CID 139817608
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate
CID 149172921

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile?
The IUPAC name of [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile (CID 144847426) is [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile.
What is the SMILES notation for [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile?
The canonical SMILES for [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile is COc1ccc(-c2ccc(C#N)cc2)c(F)c1.N#Cc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCCCc4ccc(C=O)c(F)c4)cc3F)cc2F)cc1.
What is the InChIKey of [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile?
The InChIKey is QCJONTCIRDQQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3NO3.C14H10FNO/c37-33-20-25(10-16-29(33)24-41)8-6-4-2-1-3-5-7-9-26-13-18-32(34(38)21-26)36(42)43-30-17-19-31(35(39)22-30)28-14-11-27(23-40)12-15-28;1-17-12-6-7-13(14(15)8-12)11-4-2-10(9-16)3-5-11/h10-22,24H,1-9H2;2-8H,1H3.
What are the key properties of [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile?
[4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile has a molecular weight of 810.89 g/mol, XLogP of 12.56, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile is sourced from PubChem (CID 144847426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).