(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate

C25H17F2NO2 — CID 22044762

IUPAC(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
SMILESCCCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)cc4)c(F)cc32)c1
InChIInChI=1S/C25H17F2NO2/c1-2-3-15-6-10-19-17(12-15)7-11-20-21(19)13-22(26)23(24(20)27)25(29)30-18-8-4-16(14-28)5-9-18/h4-13H,2-3H2,1H3
InChIKeyGXQFQWJXHMWCER-UHFFFAOYSA-N
MW401.41 g/mol
LogP6.31
Rot. Bonds4

About (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate

(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate (PubChem CID 22044762) has the molecular formula C25H17F2NO2 and a molecular weight of 401.41 g/mol. Its IUPAC name is (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
PubChem CID22044762
Molecular FormulaC25H17F2NO2
Molecular Weight401.41 g/mol
Exact Mass401.12
IUPAC Name(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
SMILESCCCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)cc4)c(F)cc32)c1
InChIInChI=1S/C25H17F2NO2/c1-2-3-15-6-10-19-17(12-15)7-11-20-21(19)13-22(26)23(24(20)27)25(29)30-18-8-4-16(14-28)5-9-18/h4-13H,2-3H2,1H3
InChIKeyGXQFQWJXHMWCER-UHFFFAOYSA-N
XLogP6.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 56.31
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-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate
CID 139884234
(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
CID 139883905
(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
CID 139883672
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
CID 139799256
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate
CID 22886764
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
CID 139883546
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate (CID 22044762) is (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate is CCCc1ccc2c(ccc3c(F)c(C(=O)Oc4ccc(C#N)cc4)c(F)cc32)c1.
What is the InChIKey of (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate?
The InChIKey is GXQFQWJXHMWCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2NO2/c1-2-3-15-6-10-19-17(12-15)7-11-20-21(19)13-22(26)23(24(20)27)25(29)30-18-8-4-16(14-28)5-9-18/h4-13H,2-3H2,1H3.
What are the key properties of (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate?
(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate is sourced from PubChem (CID 22044762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).