(3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one

C18H19IO3 — CID 101149284

IUPAC(3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one
SMILESCOc1cc2ccccc2c(OC)c1[C@H]1CCCC(=O)C1I
InChIInChI=1S/C18H19IO3/c1-21-15-10-11-6-3-4-7-12(11)18(22-2)16(15)13-8-5-9-14(20)17(13)19/h3-4,6-7,10,13,17H,5,8-9H2,1-2H3/t13-,17?/m1/s1
InChIKeyXZOHDHHAFVWKTO-FWJOYPJLSA-N
MW410.25 g/mol
LogP4.50
Rot. Bonds3

About (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one

(3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one (PubChem CID 101149284) has the molecular formula C18H19IO3 and a molecular weight of 410.25 g/mol. Its IUPAC name is (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one
PubChem CID101149284
Molecular FormulaC18H19IO3
Molecular Weight410.25 g/mol
Exact Mass410.04
IUPAC Name(3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one
SMILESCOc1cc2ccccc2c(OC)c1[C@H]1CCCC(=O)C1I
InChIInChI=1S/C18H19IO3/c1-21-15-10-11-6-3-4-7-12(11)18(22-2)16(15)13-8-5-9-14(20)17(13)19/h3-4,6-7,10,13,17H,5,8-9H2,1-2H3/t13-,17?/m1/s1
InChIKeyXZOHDHHAFVWKTO-FWJOYPJLSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one?
The IUPAC name of (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one (CID 101149284) is (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one.
What is the SMILES notation for (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one?
The canonical SMILES for (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one is COc1cc2ccccc2c(OC)c1[C@H]1CCCC(=O)C1I.
What is the InChIKey of (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one?
The InChIKey is XZOHDHHAFVWKTO-FWJOYPJLSA-N. The full InChI is InChI=1S/C18H19IO3/c1-21-15-10-11-6-3-4-7-12(11)18(22-2)16(15)13-8-5-9-14(20)17(13)19/h3-4,6-7,10,13,17H,5,8-9H2,1-2H3/t13-,17?/m1/s1.
What are the key properties of (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one?
(3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one has a molecular weight of 410.25 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-dimethoxynaphthalen-2-yl)-2-iodocyclohexan-1-one is sourced from PubChem (CID 101149284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).