propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate

C28H26FNO4 — CID 21014338

IUPACpropyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate
SMILESCCCOC(=O)Cc1ccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)c(F)c1
InChIInChI=1S/C28H26FNO4/c1-2-15-32-28(31)17-21-9-14-27(25(29)16-21)34-18-20-7-12-24(13-8-20)33-19-23-11-10-22-5-3-4-6-26(22)30-23/h3-14,16H,2,15,17-19H2,1H3
InChIKeyARDPWQJVWYEJKF-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.03
Rot. Bonds10

About propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate

propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate (PubChem CID 21014338) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namepropyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate
PubChem CID21014338
Molecular FormulaC28H26FNO4
Molecular Weight459.52 g/mol
Exact Mass459.18
IUPAC Namepropyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate
SMILESCCCOC(=O)Cc1ccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)c(F)c1
InChIInChI=1S/C28H26FNO4/c1-2-15-32-28(31)17-21-9-14-27(25(29)16-21)34-18-20-7-12-24(13-8-20)33-19-23-11-10-22-5-3-4-6-26(22)30-23/h3-14,16H,2,15,17-19H2,1H3
InChIKeyARDPWQJVWYEJKF-UHFFFAOYSA-N
XLogP6.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate?
The IUPAC name of propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate (CID 21014338) is propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate is CCCOC(=O)Cc1ccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)c(F)c1.
What is the InChIKey of propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate?
The InChIKey is ARDPWQJVWYEJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO4/c1-2-15-32-28(31)17-21-9-14-27(25(29)16-21)34-18-20-7-12-24(13-8-20)33-19-23-11-10-22-5-3-4-6-26(22)30-23/h3-14,16H,2,15,17-19H2,1H3.
What are the key properties of propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate?
propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate has a molecular weight of 459.52 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 21014338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).