(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate

C26H21F2NO2 — CID 139883905

IUPAC(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
SMILESCCCCc1ccc2c(c1)CCc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F
InChIInChI=1S/C26H21F2NO2/c1-2-3-4-16-7-11-20-18(13-16)8-12-21-22(20)14-23(27)24(25(21)28)26(30)31-19-9-5-17(15-29)6-10-19/h5-7,9-11,13-14H,2-4,8,12H2,1H3
InChIKeyRJAJXAICOWCOFM-UHFFFAOYSA-N
MW417.46 g/mol
LogP6.16
Rot. Bonds5

About (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate

(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate (PubChem CID 139883905) has the molecular formula C26H21F2NO2 and a molecular weight of 417.46 g/mol. Its IUPAC name is (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
PubChem CID139883905
Molecular FormulaC26H21F2NO2
Molecular Weight417.46 g/mol
Exact Mass417.15
IUPAC Name(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
SMILESCCCCc1ccc2c(c1)CCc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F
InChIInChI=1S/C26H21F2NO2/c1-2-3-4-16-7-11-20-18(13-16)8-12-21-22(20)14-23(27)24(25(21)28)26(30)31-19-9-5-17(15-29)6-10-19/h5-7,9-11,13-14H,2-4,8,12H2,1H3
InChIKeyRJAJXAICOWCOFM-UHFFFAOYSA-N
XLogP6.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
CID 139883672
(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
CID 139883546
(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
CID 22044762
4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045451
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
4-(7-butyl-3-fluoro-9H-fluoren-2-yl)benzonitrile
CID 22044840
(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
CID 19005402
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
CID 139799256
(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate
CID 22124065
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate (CID 139883905) is (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate is CCCCc1ccc2c(c1)CCc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F.
What is the InChIKey of (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate?
The InChIKey is RJAJXAICOWCOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO2/c1-2-3-4-16-7-11-20-18(13-16)8-12-21-22(20)14-23(27)24(25(21)28)26(30)31-19-9-5-17(15-29)6-10-19/h5-7,9-11,13-14H,2-4,8,12H2,1H3.
What are the key properties of (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate?
(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate is sourced from PubChem (CID 139883905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).