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

C22H22N4O5 — CID 3803792

IUPAC3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCOC(COc4ccc(-n5cncn5)cc4)C3)c21
InChIInChI=1S/C22H22N4O5/c27-19-2-1-3-20-21(19)18(12-31-20)22(28)25-8-9-29-17(10-25)11-30-16-6-4-15(5-7-16)26-14-23-13-24-26/h4-7,12-14,17H,1-3,8-11H2
InChIKeyPJBPXDDZNXFPGE-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.30
Rot. Bonds5

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

3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 3803792) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID3803792
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CCOC(COc4ccc(-n5cncn5)cc4)C3)c21
InChIInChI=1S/C22H22N4O5/c27-19-2-1-3-20-21(19)18(12-31-20)22(28)25-8-9-29-17(10-25)11-30-16-6-4-15(5-7-16)26-14-23-13-24-26/h4-7,12-14,17H,1-3,8-11H2
InChIKeyPJBPXDDZNXFPGE-UHFFFAOYSA-N
XLogP2.30
TPSA99.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone
CID 3860035
1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 3823221
3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 3857598
3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one
CID 74224102
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide
CID 3672617
furan-3-yl-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 42861355
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 56705321
[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-phenylmethanone
CID 46041108
[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 46041087
[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 3737698
(6-bromo-2-pyridinyl)-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 46100358
(3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 24790199

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 3803792) is 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CCCc2occ(C(=O)N3CCOC(COc4ccc(-n5cncn5)cc4)C3)c21.
What is the InChIKey of 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is PJBPXDDZNXFPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-19-2-1-3-20-21(19)18(12-31-20)22(28)25-8-9-29-17(10-25)11-30-16-6-4-15(5-7-16)26-14-23-13-24-26/h4-7,12-14,17H,1-3,8-11H2.
What are the key properties of 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 422.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 3803792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).