(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate

C24H14F3NO2 — CID 139884234

IUPAC(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate
SMILESCCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)c(F)c4)c(F)cc32)c1
InChIInChI=1S/C24H14F3NO2/c1-2-13-3-7-17-14(9-13)5-8-18-19(17)11-21(26)22(23(18)27)24(29)30-16-6-4-15(12-28)20(25)10-16/h3-11H,2H2,1H3
InChIKeyKCWFJSBEHDZZSG-UHFFFAOYSA-N
MW405.38 g/mol
LogP6.06
Rot. Bonds3

About (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate

(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate (PubChem CID 139884234) has the molecular formula C24H14F3NO2 and a molecular weight of 405.38 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate
PubChem CID139884234
Molecular FormulaC24H14F3NO2
Molecular Weight405.38 g/mol
Exact Mass405.10
IUPAC Name(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate
SMILESCCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)c(F)c4)c(F)cc32)c1
InChIInChI=1S/C24H14F3NO2/c1-2-13-3-7-17-14(9-13)5-8-18-19(17)11-21(26)22(23(18)27)24(29)30-16-6-4-15(12-28)20(25)10-16/h3-11H,2H2,1H3
InChIKeyKCWFJSBEHDZZSG-UHFFFAOYSA-N
XLogP6.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
CID 22044762
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
CID 139813233
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629
4-[2-[6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139871615

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate?
The IUPAC name of (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate (CID 139884234) is (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate is CCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)c(F)c4)c(F)cc32)c1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate?
The InChIKey is KCWFJSBEHDZZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3NO2/c1-2-13-3-7-17-14(9-13)5-8-18-19(17)11-21(26)22(23(18)27)24(29)30-16-6-4-15(12-28)20(25)10-16/h3-11H,2H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate?
(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate has a molecular weight of 405.38 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate is sourced from PubChem (CID 139884234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).