3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione

C17H14ClIO3 — CID 90253295

IUPAC3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCOc1cc(C#CI)cc(Cl)c1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C17H14ClIO3/c1-22-13-7-9(4-5-19)6-12(18)14(13)15-16(20)10-2-3-11(8-10)17(15)21/h6-7,10-11,15H,2-3,8H2,1H3
InChIKeyNUFCRUQMUJJNPB-UHFFFAOYSA-N
MW428.65 g/mol
LogP3.74
Rot. Bonds2

About 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione

3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 90253295) has the molecular formula C17H14ClIO3 and a molecular weight of 428.65 g/mol. Its IUPAC name is 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID90253295
Molecular FormulaC17H14ClIO3
Molecular Weight428.65 g/mol
Exact Mass427.97
IUPAC Name3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCOc1cc(C#CI)cc(Cl)c1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C17H14ClIO3/c1-22-13-7-9(4-5-19)6-12(18)14(13)15-16(20)10-2-3-11(8-10)17(15)21/h6-7,10-11,15H,2-3,8H2,1H3
InChIKeyNUFCRUQMUJJNPB-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-Chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 86291482
3-[2-Chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90239256
3-[4-(2-Chloroethynyl)-2-fluoro-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 117721601
2-[2-Chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 121322556
2-[2-Chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 121322560
(4R)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 135234317
(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 135234429
(4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 135234476
(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
CID 139394302
(4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione
CID 139394328
(4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
CID 139394332
2-[2-Chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-ethylcyclopentane-1,3-dione
CID 139394336

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 90253295) is 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione is COc1cc(C#CI)cc(Cl)c1C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is NUFCRUQMUJJNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIO3/c1-22-13-7-9(4-5-19)6-12(18)14(13)15-16(20)10-2-3-11(8-10)17(15)21/h6-7,10-11,15H,2-3,8H2,1H3.
What are the key properties of 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione?
3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 428.65 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90253295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).