(3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone

C19H22INO2 — CID 11177701

IUPAC(3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone
SMILESCCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1I
InChIInChI=1S/C19H22INO2/c1-3-12-10-15-11-14(6-9-17(15)21-19(12)20)18(22)13-4-7-16(23-2)8-5-13/h6,9-11,13,16H,3-5,7-8H2,1-2H3
InChIKeySFOGUIVHNCTJNB-UHFFFAOYSA-N
MW423.29 g/mol
LogP4.79
Rot. Bonds4

About (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone

(3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone (PubChem CID 11177701) has the molecular formula C19H22INO2 and a molecular weight of 423.29 g/mol. Its IUPAC name is (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name(3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone
PubChem CID11177701
Molecular FormulaC19H22INO2
Molecular Weight423.29 g/mol
Exact Mass423.07
IUPAC Name(3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone
SMILESCCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1I
InChIInChI=1S/C19H22INO2/c1-3-12-10-15-11-14(6-9-17(15)21-19(12)20)18(22)13-4-7-16(23-2)8-5-13/h6,9-11,13,16H,3-5,7-8H2,1-2H3
InChIKeySFOGUIVHNCTJNB-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone?
The IUPAC name of (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone (CID 11177701) is (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone?
The canonical SMILES for (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone is CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1I.
What is the InChIKey of (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone?
The InChIKey is SFOGUIVHNCTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO2/c1-3-12-10-15-11-14(6-9-17(15)21-19(12)20)18(22)13-4-7-16(23-2)8-5-13/h6,9-11,13,16H,3-5,7-8H2,1-2H3.
What are the key properties of (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone?
(3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone has a molecular weight of 423.29 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-iodoquinolin-6-yl)-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 11177701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).