(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate

C24H19NO2 — CID 139883546

IUPAC(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
SMILESCCCc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(C#N)cc3)ccc1-2
InChIInChI=1S/C24H19NO2/c1-2-3-16-6-10-22-19(12-16)14-20-13-18(7-11-23(20)22)24(26)27-21-8-4-17(15-25)5-9-21/h4-13H,2-3,14H2,1H3
InChIKeyUXIKOZSUMHJEFG-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.30
Rot. Bonds4

About (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate

(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate (PubChem CID 139883546) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
PubChem CID139883546
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
SMILESCCCc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(C#N)cc3)ccc1-2
InChIInChI=1S/C24H19NO2/c1-2-3-16-6-10-22-19(12-16)14-20-13-18(7-11-23(20)22)24(26)27-21-8-4-17(15-25)5-9-21/h4-13H,2-3,14H2,1H3
InChIKeyUXIKOZSUMHJEFG-UHFFFAOYSA-N
XLogP5.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.30
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-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
CID 139883672
(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
CID 139883905
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
CID 54040841
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate (CID 139883546) is (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate is CCCc1ccc2c(c1)Cc1cc(C(=O)Oc3ccc(C#N)cc3)ccc1-2.
What is the InChIKey of (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate?
The InChIKey is UXIKOZSUMHJEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2/c1-2-3-16-6-10-22-19(12-16)14-20-13-18(7-11-23(20)22)24(26)27-21-8-4-17(15-25)5-9-21/h4-13H,2-3,14H2,1H3.
What are the key properties of (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate?
(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate is sourced from PubChem (CID 139883546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).