(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C18H14I2O6 — CID 92907509

IUPAC(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C18H14I2O6/c1-24-13-4-3-9-14(26-18(23)15(9)17(13)25-2)7-12(21)8-5-10(19)16(22)11(20)6-8/h3-6,14,22H,7H2,1-2H3/t14-/m0/s1
InChIKeyKYXKGYQEEPAHRJ-AWEZNQCLSA-N
MW580.11 g/mol
LogP4.10
Rot. Bonds5

About (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 92907509) has the molecular formula C18H14I2O6 and a molecular weight of 580.11 g/mol. Its IUPAC name is (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID92907509
Molecular FormulaC18H14I2O6
Molecular Weight580.11 g/mol
Exact Mass579.89
IUPAC Name(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C18H14I2O6/c1-24-13-4-3-9-14(26-18(23)15(9)17(13)25-2)7-12(21)8-5-10(19)16(22)11(20)6-8/h3-6,14,22H,7H2,1-2H3/t14-/m0/s1
InChIKeyKYXKGYQEEPAHRJ-AWEZNQCLSA-N
XLogP4.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.11
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095
3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2837120
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131567
(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 919485
2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 41087886
2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
CID 7391963
3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3324812
4-[[2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzamide
CID 99987333
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
CID 40918823
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
CID 86207096
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 92907509) is (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(I)c(O)c(I)c1.
What is the InChIKey of (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is KYXKGYQEEPAHRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14I2O6/c1-24-13-4-3-9-14(26-18(23)15(9)17(13)25-2)7-12(21)8-5-10(19)16(22)11(20)6-8/h3-6,14,22H,7H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 580.11 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 92907509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).