ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate

C23H22Cl2N2O3 — CID 19592289

IUPACethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate
SMILESCCOC(=O)CCc1c(CC)cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc12
InChIInChI=1S/C23H22Cl2N2O3/c1-3-14-13-26-22-16(15(14)11-12-20(28)30-4-2)7-5-10-19(22)27-23(29)21-17(24)8-6-9-18(21)25/h5-10,13H,3-4,11-12H2,1-2H3,(H,27,29)
InChIKeyFHXUNPHGRXSTGY-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.85
Rot. Bonds7

About ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate

ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate (PubChem CID 19592289) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate
PubChem CID19592289
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Nameethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate
SMILESCCOC(=O)CCc1c(CC)cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc12
InChIInChI=1S/C23H22Cl2N2O3/c1-3-14-13-26-22-16(15(14)11-12-20(28)30-4-2)7-5-10-19(22)27-23(29)21-17(24)8-6-9-18(21)25/h5-10,13H,3-4,11-12H2,1-2H3,(H,27,29)
InChIKeyFHXUNPHGRXSTGY-UHFFFAOYSA-N
XLogP5.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-N-[4-[(dimethylamino)methyl]-3-ethylquinolin-8-yl]benzamide
CID 19592923
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
N-[4-(2-amino-2-oxoethyl)-3-chloroquinolin-8-yl]-2,6-dichlorobenzamide
CID 19592480
N-[4-[(E)-3-amino-3-oxoprop-1-enyl]-3-ethylquinolin-8-yl]-2,6-dichlorobenzamide
CID 19593036
ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate
CID 19592589
N-[3-bromo-4-(bromomethyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592628
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
N-[4-(2-aminoethylamino)-3-(methoxymethyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592719
ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate
CID 19592439
2,6-dichloro-N-[3-(methoxymethyl)-4-pyrazol-1-ylquinolin-8-yl]benzamide
CID 19592781
N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592597
2,6-dichloro-N-(3-methyl-4-pyrimidin-2-ylsulfanylquinolin-8-yl)benzamide
CID 19592443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate?
The IUPAC name of ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate (CID 19592289) is ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate is CCOC(=O)CCc1c(CC)cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc12.
What is the InChIKey of ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate?
The InChIKey is FHXUNPHGRXSTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-3-14-13-26-22-16(15(14)11-12-20(28)30-4-2)7-5-10-19(22)27-23(29)21-17(24)8-6-9-18(21)25/h5-10,13H,3-4,11-12H2,1-2H3,(H,27,29).
What are the key properties of ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate?
ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate has a molecular weight of 445.35 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate is sourced from PubChem (CID 19592289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).