2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one

C15H14INO4 — CID 67210301

IUPAC2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCOc1ccc(-c2nc3c(o2)CCC(I)C3=O)cc1OC
InChIInChI=1S/C15H14INO4/c1-19-10-5-3-8(7-12(10)20-2)15-17-13-11(21-15)6-4-9(16)14(13)18/h3,5,7,9H,4,6H2,1-2H3
InChIKeyDRBQDCRYXNEGNW-UHFFFAOYSA-N
MW399.18 g/mol
LogP3.29
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one

2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 67210301) has the molecular formula C15H14INO4 and a molecular weight of 399.18 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID67210301
Molecular FormulaC15H14INO4
Molecular Weight399.18 g/mol
Exact Mass399.00
IUPAC Name2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCOc1ccc(-c2nc3c(o2)CCC(I)C3=O)cc1OC
InChIInChI=1S/C15H14INO4/c1-19-10-5-3-8(7-12(10)20-2)15-17-13-11(21-15)6-4-9(16)14(13)18/h3,5,7,9H,4,6H2,1-2H3
InChIKeyDRBQDCRYXNEGNW-UHFFFAOYSA-N
XLogP3.29
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 67210301) is 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one is COc1ccc(-c2nc3c(o2)CCC(I)C3=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is DRBQDCRYXNEGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO4/c1-19-10-5-3-8(7-12(10)20-2)15-17-13-11(21-15)6-4-9(16)14(13)18/h3,5,7,9H,4,6H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one?
2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 399.18 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-iodo-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 67210301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).