[(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate

C14H13ClINO3 — CID 170649656

IUPAC[(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate
SMILESCC(=O)O[C@H](C)c1c(I)c(=O)c2c(Cl)cccc2n1C
InChIInChI=1S/C14H13ClINO3/c1-7(20-8(2)18)13-12(16)14(19)11-9(15)5-4-6-10(11)17(13)3/h4-7H,1-3H3/t7-/m1/s1
InChIKeyXKXHRIZFYNWDHT-SSDOTTSWSA-N
MW405.62 g/mol
LogP3.42
Rot. Bonds2

About [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate

[(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate (PubChem CID 170649656) has the molecular formula C14H13ClINO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate
PubChem CID170649656
Molecular FormulaC14H13ClINO3
Molecular Weight405.62 g/mol
Exact Mass404.96
IUPAC Name[(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate
SMILESCC(=O)O[C@H](C)c1c(I)c(=O)c2c(Cl)cccc2n1C
InChIInChI=1S/C14H13ClINO3/c1-7(20-8(2)18)13-12(16)14(19)11-9(15)5-4-6-10(11)17(13)3/h4-7H,1-3H3/t7-/m1/s1
InChIKeyXKXHRIZFYNWDHT-SSDOTTSWSA-N
XLogP3.42
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one
CID 170649649
5-chloro-2-(diethoxymethyl)-1-methylquinolin-4-one
CID 170649665
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one
CID 170649657
1-(4-chloro-3-iodoindazol-1-yl)ethanone
CID 69094041
5-chloro-1-methylquinolin-4-one
CID 122129798
1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone
CID 117119721
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
4-chloro-1-propan-2-yl-2H-indazol-3-one
CID 105464602
1-acetyloxyethyl 2-chlorobenzoate
CID 122391489
methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 164588592
N-(4-chloro-1-methylbenzimidazol-2-yl)-2-methoxy-3-methylbutanamide
CID 136532232

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate?
The IUPAC name of [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate (CID 170649656) is [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate.
What is the SMILES notation for [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate?
The canonical SMILES for [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate is CC(=O)O[C@H](C)c1c(I)c(=O)c2c(Cl)cccc2n1C.
What is the InChIKey of [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate?
The InChIKey is XKXHRIZFYNWDHT-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13ClINO3/c1-7(20-8(2)18)13-12(16)14(19)11-9(15)5-4-6-10(11)17(13)3/h4-7H,1-3H3/t7-/m1/s1.
What are the key properties of [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate?
[(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate has a molecular weight of 405.62 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate is sourced from PubChem (CID 170649656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).