(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C24H27F2NO5 — CID 168720273

IUPAC(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESC=C(COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)CC(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C24H27F2NO5/c1-16(14-24(25,26)23(29)27-8-10-31-11-9-27)15-32-22(28)17(2)18-4-5-20-13-21(30-3)7-6-19(20)12-18/h4-7,12-13,17H,1,8-11,14-15H2,2-3H3/t17-/m0/s1
InChIKeyLOPZIWRBKFLGAE-KRWDZBQOSA-N
MW447.48 g/mol
LogP3.94
Rot. Bonds8

About (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 168720273) has the molecular formula C24H27F2NO5 and a molecular weight of 447.48 g/mol. Its IUPAC name is (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID168720273
Molecular FormulaC24H27F2NO5
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESC=C(COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)CC(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C24H27F2NO5/c1-16(14-24(25,26)23(29)27-8-10-31-11-9-27)15-32-22(28)17(2)18-4-5-20-13-21(30-3)7-6-19(20)12-18/h4-7,12-13,17H,1,8-11,14-15H2,2-3H3/t17-/m0/s1
InChIKeyLOPZIWRBKFLGAE-KRWDZBQOSA-N
XLogP3.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(6-Methoxynaphthalen-2-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 16282118
1-[2-(6-Methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide
CID 16298374
US11141410, Example 69
CID 129273412
2-[2-(4-Methylpiperazin-1-yl)acetyl]oxyethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 9801897
4-[2-(4-Methylpiperazin-1-yl)acetyl]oxybutyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 9955019
N-[2-(6-methoxy-2-naphthyl)propionyl]glycine
CID 15630617
Piperazine, 1-(2-(6-methoxy-2-naphthalenyl)propyl)-4-(trifluoroacetyl)-
CID 3055322
2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (1,4-piperazinediyl)diethylene ester, (S-(R*,R*))-
CID 24840401
2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, 2-(4-benzyl-1-piperazinyl)ethyl ester, (S)-
CID 71300833
2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, 2-(4-benzoyl-1-piperazinyl)ethyl ester, hydrochloride, (S)-
CID 71300838
2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, 2-(4-(1-oxo-3-phenyl-2-propenyl)-1-piperazinyl)ethyl ester, monohydrochloride, (S)-
CID 71300840
2-Naphthaleneacetic acid, 6-methoxy-alpha-methyl-, 2-(4-cinnamyl-1-piperazinyl)ethyl ester, dihydrochloride, (S)-
CID 71300842

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 168720273) is (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is C=C(COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)CC(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is LOPZIWRBKFLGAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27F2NO5/c1-16(14-24(25,26)23(29)27-8-10-31-11-9-27)15-32-22(28)17(2)18-4-5-20-13-21(30-3)7-6-19(20)12-18/h4-7,12-13,17H,1,8-11,14-15H2,2-3H3/t17-/m0/s1.
What are the key properties of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 447.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 168720273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).