(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate

C29H24F3NO2 — CID 139883264

IUPAC(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
SMILESCCCCCCCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)c(F)c4)c(F)cc32)c1
InChIInChI=1S/C29H24F3NO2/c1-2-3-4-5-6-7-18-8-12-22-19(14-18)10-13-23-24(22)16-26(31)27(28(23)32)29(34)35-21-11-9-20(17-33)25(30)15-21/h8-16H,2-7H2,1H3
InChIKeyBEKHOCGVSRZCTF-UHFFFAOYSA-N
MW475.51 g/mol
LogP8.01
Rot. Bonds8

About (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate

(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate (PubChem CID 139883264) has the molecular formula C29H24F3NO2 and a molecular weight of 475.51 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
PubChem CID139883264
Molecular FormulaC29H24F3NO2
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Name(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
SMILESCCCCCCCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)c(F)c4)c(F)cc32)c1
InChIInChI=1S/C29H24F3NO2/c1-2-3-4-5-6-7-18-8-12-22-19(14-18)10-13-23-24(22)16-26(31)27(28(23)32)29(34)35-21-11-9-20(17-33)25(30)15-21/h8-16H,2-7H2,1H3
InChIKeyBEKHOCGVSRZCTF-UHFFFAOYSA-N
XLogP8.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 58.01
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate
CID 139884234
(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
CID 22044762
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871731
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate
CID 139817608
(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
CID 70435629

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate?
The IUPAC name of (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate (CID 139883264) is (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate is CCCCCCCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)c(F)c4)c(F)cc32)c1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate?
The InChIKey is BEKHOCGVSRZCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO2/c1-2-3-4-5-6-7-18-8-12-22-19(14-18)10-13-23-24(22)16-26(31)27(28(23)32)29(34)35-21-11-9-20(17-33)25(30)15-21/h8-16H,2-7H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate?
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate is sourced from PubChem (CID 139883264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).