(6-cyanonaphthalen-2-yl) heptanoate

C18H19NO2 — CID 22217405

IUPAC(6-cyanonaphthalen-2-yl) heptanoate
SMILESCCCCCCC(=O)Oc1ccc2cc(C#N)ccc2c1
InChIInChI=1S/C18H19NO2/c1-2-3-4-5-6-18(20)21-17-10-9-15-11-14(13-19)7-8-16(15)12-17/h7-12H,2-6H2,1H3
InChIKeyGMHUCCKAXOSGNS-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.59
Rot. Bonds6

About (6-cyanonaphthalen-2-yl) heptanoate

(6-cyanonaphthalen-2-yl) heptanoate (PubChem CID 22217405) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (6-cyanonaphthalen-2-yl) heptanoate.

Molecular Properties

Compound Name(6-cyanonaphthalen-2-yl) heptanoate
PubChem CID22217405
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(6-cyanonaphthalen-2-yl) heptanoate
SMILESCCCCCCC(=O)Oc1ccc2cc(C#N)ccc2c1
InChIInChI=1S/C18H19NO2/c1-2-3-4-5-6-18(20)21-17-10-9-15-11-14(13-19)7-8-16(15)12-17/h7-12H,2-6H2,1H3
InChIKeyGMHUCCKAXOSGNS-UHFFFAOYSA-N
XLogP4.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.59
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'}

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Related Compounds

(6-cyanonaphthalen-2-yl) decanoate
CID 597944
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
CID 71441580
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3,4-dimethylphenyl) octanoate
CID 91711444
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-cyanophenyl) 6-chlorohexanoate
CID 532385

Frequently Asked Questions

What is the IUPAC name of (6-cyanonaphthalen-2-yl) heptanoate?
The IUPAC name of (6-cyanonaphthalen-2-yl) heptanoate (CID 22217405) is (6-cyanonaphthalen-2-yl) heptanoate.
What is the SMILES notation for (6-cyanonaphthalen-2-yl) heptanoate?
The canonical SMILES for (6-cyanonaphthalen-2-yl) heptanoate is CCCCCCC(=O)Oc1ccc2cc(C#N)ccc2c1.
What is the InChIKey of (6-cyanonaphthalen-2-yl) heptanoate?
The InChIKey is GMHUCCKAXOSGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-3-4-5-6-18(20)21-17-10-9-15-11-14(13-19)7-8-16(15)12-17/h7-12H,2-6H2,1H3.
What are the key properties of (6-cyanonaphthalen-2-yl) heptanoate?
(6-cyanonaphthalen-2-yl) heptanoate has a molecular weight of 281.36 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanonaphthalen-2-yl) heptanoate is sourced from PubChem (CID 22217405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).