(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

C16H14INO4 — CID 7657817

IUPAC(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(I)c1
InChIInChI=1S/C16H14INO4/c1-20-12-7-6-11-13(14(12)21-2)16(19)22-15(11)18-10-5-3-4-9(17)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1
InChIKeyABFFJORUNHEVPP-HNNXBMFYSA-N
MW411.20 g/mol
LogP3.59
Rot. Bonds4

About (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 7657817) has the molecular formula C16H14INO4 and a molecular weight of 411.20 g/mol. Its IUPAC name is (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID7657817
Molecular FormulaC16H14INO4
Molecular Weight411.20 g/mol
Exact Mass411.00
IUPAC Name(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(I)c1
InChIInChI=1S/C16H14INO4/c1-20-12-7-6-11-13(14(12)21-2)16(19)22-15(11)18-10-5-3-4-9(17)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1
InChIKeyABFFJORUNHEVPP-HNNXBMFYSA-N
XLogP3.59
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
(Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid
CID 2308646
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7574660
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 7657817) is (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(I)c1.
What is the InChIKey of (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is ABFFJORUNHEVPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14INO4/c1-20-12-7-6-11-13(14(12)21-2)16(19)22-15(11)18-10-5-3-4-9(17)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 411.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 7657817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).