[5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate

C19H28ClNO3 — CID 23339396

IUPAC[5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1cc(Cl)ccc1OCCC1CCCN1
InChIInChI=1S/C19H28ClNO3/c1-2-3-4-5-8-19(22)24-18-14-15(20)9-10-17(18)23-13-11-16-7-6-12-21-16/h9-10,14,16,21H,2-8,11-13H2,1H3
InChIKeyNKAHDVFIIXTAGV-UHFFFAOYSA-N
MW353.89 g/mol
LogP4.74
Rot. Bonds10

About [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate

[5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate (PubChem CID 23339396) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate.

Molecular Properties

Compound Name[5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate
PubChem CID23339396
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name[5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1cc(Cl)ccc1OCCC1CCCN1
InChIInChI=1S/C19H28ClNO3/c1-2-3-4-5-8-19(22)24-18-14-15(20)9-10-17(18)23-13-11-16-7-6-12-21-16/h9-10,14,16,21H,2-8,11-13H2,1H3
InChIKeyNKAHDVFIIXTAGV-UHFFFAOYSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-[2-(2,5-dichlorophenoxy)ethyl]piperidine
CID 28749903
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine
CID 55076617
2-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]piperidine
CID 53408946
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate?
The IUPAC name of [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate (CID 23339396) is [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate.
What is the SMILES notation for [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate?
The canonical SMILES for [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate is CCCCCCC(=O)Oc1cc(Cl)ccc1OCCC1CCCN1.
What is the InChIKey of [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate?
The InChIKey is NKAHDVFIIXTAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-2-3-4-5-8-19(22)24-18-14-15(20)9-10-17(18)23-13-11-16-7-6-12-21-16/h9-10,14,16,21H,2-8,11-13H2,1H3.
What are the key properties of [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate?
[5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate has a molecular weight of 353.89 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate is sourced from PubChem (CID 23339396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).