ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate

C20H17Cl2N3O3 — CID 17016659

IUPACethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1cc(NC(C)=O)ccc1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-3-28-20(27)15-10-23-17-7-4-12(21)8-14(17)19(15)25-18-9-13(24-11(2)26)5-6-16(18)22/h4-10H,3H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyOAVSFNCHICJEJI-UHFFFAOYSA-N
MW418.28 g/mol
LogP5.42
Rot. Bonds5

About ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate

ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate (PubChem CID 17016659) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate
PubChem CID17016659
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Nameethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1cc(NC(C)=O)ccc1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-3-28-20(27)15-10-23-17-7-4-12(21)8-14(17)19(15)25-18-9-13(24-11(2)26)5-6-16(18)22/h4-10H,3H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyOAVSFNCHICJEJI-UHFFFAOYSA-N
XLogP5.42
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
CID 66715427
ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181
ethyl 6-chloro-4-(2-phenylhydrazinyl)quinoline-3-carboxylate
CID 17016638
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477194
ethyl 6-chloro-4-propan-2-ylquinoline-3-carboxylate
CID 169258410
ethyl 4-amino-6-[(4-chlorobenzoyl)amino]quinoline-3-carboxylate
CID 39851604
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 6,8-dichloro-4-(5-chloro-2-methoxyanilino)quinoline-3-carboxylate
CID 23853494

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate (CID 17016659) is ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1cc(NC(C)=O)ccc1Cl.
What is the InChIKey of ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate?
The InChIKey is OAVSFNCHICJEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-3-28-20(27)15-10-23-17-7-4-12(21)8-14(17)19(15)25-18-9-13(24-11(2)26)5-6-16(18)22/h4-10H,3H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate?
ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate has a molecular weight of 418.28 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate is sourced from PubChem (CID 17016659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).