[(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate

C21H17IN2O3 — CID 132507500

IUPAC[(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/c1cc(I)ccc1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C21H17IN2O3/c1-14(25)27-12-4-7-16-13-17(22)9-10-18(16)21(26)24-19-8-2-5-15-6-3-11-23-20(15)19/h2-11,13H,12H2,1H3,(H,24,26)/b7-4+
InChIKeySGDUUQOURZKKQA-QPJJXVBHSA-N
MW472.28 g/mol
LogP4.67
Rot. Bonds5

About [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate

[(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate (PubChem CID 132507500) has the molecular formula C21H17IN2O3 and a molecular weight of 472.28 g/mol. Its IUPAC name is [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate
PubChem CID132507500
Molecular FormulaC21H17IN2O3
Molecular Weight472.28 g/mol
Exact Mass472.03
IUPAC Name[(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/c1cc(I)ccc1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C21H17IN2O3/c1-14(25)27-12-4-7-16-13-17(22)9-10-18(16)21(26)24-19-8-2-5-15-6-3-11-23-20(15)19/h2-11,13H,12H2,1H3,(H,24,26)/b7-4+
InChIKeySGDUUQOURZKKQA-QPJJXVBHSA-N
XLogP4.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-di(propan-2-yloxy)phosphoryl-5-iodo-N-quinolin-8-ylbenzamide
CID 166443425
3-methoxy-N-quinolin-8-ylnaphthalene-2-carboxamide
CID 952605
2-methyl-N-quinolin-8-yl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68704218
[2,2-dimethyl-3-oxo-3-(quinolin-8-ylamino)propyl] acetate
CID 177454092
2-(aminomethyl)-N-quinolin-8-ylbenzamide
CID 82546402
N-quinolin-8-ylhex-3-enamide
CID 151663814
[4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate
CID 135057451
4-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846864
3-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846762
1,2,5-trimethyl-N-quinolin-8-ylpyrrole-3-carboxamide
CID 110691327
5-chloro-2-fluoro-N-quinolin-8-ylbenzamide
CID 17416993
2-amino-3-bromo-N-quinolin-8-ylbenzamide
CID 110451344

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate (CID 132507500) is [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate is CC(=O)OC/C=C/c1cc(I)ccc1C(=O)Nc1cccc2cccnc12.
What is the InChIKey of [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate?
The InChIKey is SGDUUQOURZKKQA-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H17IN2O3/c1-14(25)27-12-4-7-16-13-17(22)9-10-18(16)21(26)24-19-8-2-5-15-6-3-11-23-20(15)19/h2-11,13H,12H2,1H3,(H,24,26)/b7-4+.
What are the key properties of [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate?
[(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate has a molecular weight of 472.28 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[5-iodo-2-(quinolin-8-ylcarbamoyl)phenyl]prop-2-enyl] acetate is sourced from PubChem (CID 132507500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).