3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C22H22ClNO6 — CID 3857598

IUPAC3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCC(=O)c1cc(Cl)ccc1OCC1CN(C(=O)c2coc3c2C(=O)CCC3)CCO1
InChIInChI=1S/C22H22ClNO6/c1-13(25)16-9-14(23)5-6-19(16)29-11-15-10-24(7-8-28-15)22(27)17-12-30-20-4-2-3-18(26)21(17)20/h5-6,9,12,15H,2-4,7-8,10-11H2,1H3
InChIKeyBNLNAFPTRLSVRY-UHFFFAOYSA-N
MW431.87 g/mol
LogP3.57
Rot. Bonds5

About 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 3857598) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID3857598
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Name3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCC(=O)c1cc(Cl)ccc1OCC1CN(C(=O)c2coc3c2C(=O)CCC3)CCO1
InChIInChI=1S/C22H22ClNO6/c1-13(25)16-9-14(23)5-6-19(16)29-11-15-10-24(7-8-28-15)22(27)17-12-30-20-4-2-3-18(26)21(17)20/h5-6,9,12,15H,2-4,7-8,10-11H2,1H3
InChIKeyBNLNAFPTRLSVRY-UHFFFAOYSA-N
XLogP3.57
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

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Related Compounds

1-[5-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanone
CID 79171911
3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 3803792
5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide
CID 3528098
1-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 3865987
N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide
CID 3846118
4-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 74228135
1-[5-chloro-2-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3355202
1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3311022
[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 3737698
(5-chloro-2-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 60733638
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
[2-(chloromethyl)morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 81210817

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 3857598) is 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is CC(=O)c1cc(Cl)ccc1OCC1CN(C(=O)c2coc3c2C(=O)CCC3)CCO1.
What is the InChIKey of 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is BNLNAFPTRLSVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-13(25)16-9-14(23)5-6-19(16)29-11-15-10-24(7-8-28-15)22(27)17-12-30-20-4-2-3-18(26)21(17)20/h5-6,9,12,15H,2-4,7-8,10-11H2,1H3.
What are the key properties of 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 431.87 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 3857598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).