2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

C25H25N3O5 — CID 155927611

IUPAC2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)OC2C(=O)c2ccc(N=[N+]=[N-])cc2)c1
InChIInChI=1S/C25H25N3O5/c1-25(2)12-18(29)22-20(13-25)33-24(23(30)14-5-7-15(8-6-14)27-28-26)21(22)17-11-16(31-3)9-10-19(17)32-4/h5-11,21,24H,12-13H2,1-4H3
InChIKeyKGULFHZJTNZRMM-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.65
Rot. Bonds6

About 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 155927611) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID155927611
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)OC2C(=O)c2ccc(N=[N+]=[N-])cc2)c1
InChIInChI=1S/C25H25N3O5/c1-25(2)12-18(29)22-20(13-25)33-24(23(30)14-5-7-15(8-6-14)27-28-26)21(22)17-11-16(31-3)9-10-19(17)32-4/h5-11,21,24H,12-13H2,1-4H3
InChIKeyKGULFHZJTNZRMM-UHFFFAOYSA-N
XLogP5.65
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,9S)-5-methoxy-13,13-dimethyl-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
CID 101457418
methyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072678
methyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072677
pentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085816
ethyl (4R)-4-(2,5-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966814
(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 15054473
3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 171919273
(5S)-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7446539
[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 4-methoxybenzoate
CID 4502336
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 102136475
(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124771380
cyclopentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099613

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 155927611) is 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)OC2C(=O)c2ccc(N=[N+]=[N-])cc2)c1.
What is the InChIKey of 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is KGULFHZJTNZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-25(2)12-18(29)22-20(13-25)33-24(23(30)14-5-7-15(8-6-14)27-28-26)21(22)17-11-16(31-3)9-10-19(17)32-4/h5-11,21,24H,12-13H2,1-4H3.
What are the key properties of 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 447.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobenzoyl)-3-(2,5-dimethoxyphenyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 155927611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).