1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone

C25H27ClN2O4 — CID 3355202

IUPAC1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
SMILESCCCCC#Cc1cncc(C(=O)N2CCOC(COc3ccc(Cl)cc3C(C)=O)C2)c1
InChIInChI=1S/C25H27ClN2O4/c1-3-4-5-6-7-19-12-20(15-27-14-19)25(30)28-10-11-31-22(16-28)17-32-24-9-8-21(26)13-23(24)18(2)29/h8-9,12-15,22H,3-5,10-11,16-17H2,1-2H3
InChIKeyGFRHLZYQCKJYMW-UHFFFAOYSA-N
MW454.95 g/mol
LogP4.40
Rot. Bonds7

About 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone

1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone (PubChem CID 3355202) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
PubChem CID3355202
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
SMILESCCCCC#Cc1cncc(C(=O)N2CCOC(COc3ccc(Cl)cc3C(C)=O)C2)c1
InChIInChI=1S/C25H27ClN2O4/c1-3-4-5-6-7-19-12-20(15-27-14-19)25(30)28-10-11-31-22(16-28)17-32-24-9-8-21(26)13-23(24)18(2)29/h8-9,12-15,22H,3-5,10-11,16-17H2,1-2H3
InChIKeyGFRHLZYQCKJYMW-UHFFFAOYSA-N
XLogP4.40
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
CID 3831565
5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide
CID 3528098
1-[5-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanone
CID 79171911
3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 3857598
[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 3737698
N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide
CID 3846118
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
1-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 3865987
4-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 74228135
(5-chloro-2-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 60733638
[2-(chloromethyl)morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 81210817
methyl 2-[4-(5,6-dichloropyridine-3-carbonyl)morpholin-2-yl]acetate
CID 79812705

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone (CID 3355202) is 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone is CCCCC#Cc1cncc(C(=O)N2CCOC(COc3ccc(Cl)cc3C(C)=O)C2)c1.
What is the InChIKey of 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone?
The InChIKey is GFRHLZYQCKJYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-3-4-5-6-7-19-12-20(15-27-14-19)25(30)28-10-11-31-22(16-28)17-32-24-9-8-21(26)13-23(24)18(2)29/h8-9,12-15,22H,3-5,10-11,16-17H2,1-2H3.
What are the key properties of 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone?
1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone has a molecular weight of 454.95 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 3355202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).