ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate

C20H17ClN2O3 — CID 1181320

IUPACethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cccc2c1Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H17ClN2O3/c1-3-26-20(25)16-11-22-19-15(8-5-9-17(19)21)18(16)23-14-7-4-6-13(10-14)12(2)24/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyVYEIECVBLPWFQR-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.01
Rot. Bonds5

About ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate

ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate (PubChem CID 1181320) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate
PubChem CID1181320
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Nameethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cccc2c1Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H17ClN2O3/c1-3-26-20(25)16-11-22-19-15(8-5-9-17(19)21)18(16)23-14-7-4-6-13(10-14)12(2)24/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyVYEIECVBLPWFQR-UHFFFAOYSA-N
XLogP5.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate (CID 1181320) is ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate is CCOC(=O)c1cnc2c(Cl)cccc2c1Nc1cccc(C(C)=O)c1.
What is the InChIKey of ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate?
The InChIKey is VYEIECVBLPWFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-3-26-20(25)16-11-22-19-15(8-5-9-17(19)21)18(16)23-14-7-4-6-13(10-14)12(2)24/h4-11H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate?
ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-acetylanilino)-8-chloroquinoline-3-carboxylate is sourced from PubChem (CID 1181320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).