ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate

C21H21ClN2O3 — CID 1183948

IUPACethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(OCC)cc1
InChIInChI=1S/C21H21ClN2O3/c1-4-26-15-8-6-14(7-9-15)24-20-16-10-11-18(22)13(3)19(16)23-12-17(20)21(25)27-5-2/h6-12H,4-5H2,1-3H3,(H,23,24)
InChIKeyQWZMFZZEDZURMA-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.52
Rot. Bonds6

About ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate

ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate (PubChem CID 1183948) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate
PubChem CID1183948
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Nameethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(OCC)cc1
InChIInChI=1S/C21H21ClN2O3/c1-4-26-15-8-6-14(7-9-15)24-20-16-10-11-18(22)13(3)19(16)23-12-17(20)21(25)27-5-2/h6-12H,4-5H2,1-3H3,(H,23,24)
InChIKeyQWZMFZZEDZURMA-UHFFFAOYSA-N
XLogP5.52
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-chloro-4-(4-methoxyanilino)-8-methylquinoline-3-carboxylate
CID 1183946
ethyl 8-chloro-4-(4-ethoxyanilino)quinoline-3-carboxylate
CID 1181319
ethyl 4-(4-acetamidoanilino)-7,8-dimethylquinoline-3-carboxylate
CID 2956986
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 7-chloro-4-(2-hydroxypropylamino)-8-methylquinoline-3-carboxylate
CID 2791596
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 4-(benzylamino)-7-chloro-8-methylquinoline-3-carboxylate;hydrochloride
CID 2789452
4-[(3-carboxy-7-chloro-8-methylquinolin-4-yl)amino]phenolate
CID 54721977
ethyl 6-ethoxy-4-(4-propan-2-ylanilino)quinoline-3-carboxylate
CID 22333888
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
ethyl 7,8-dichloro-4-(2-ethoxyanilino)quinoline-3-carboxylate
CID 23993661
ethyl 8-methoxy-4-(4-phenylmethoxyanilino)quinoline-3-carboxylate
CID 23769624

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate (CID 1183948) is ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(OCC)cc1.
What is the InChIKey of ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate?
The InChIKey is QWZMFZZEDZURMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-26-15-8-6-14(7-9-15)24-20-16-10-11-18(22)13(3)19(16)23-12-17(20)21(25)27-5-2/h6-12H,4-5H2,1-3H3,(H,23,24).
What are the key properties of ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate?
ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-(4-ethoxyanilino)-8-methylquinoline-3-carboxylate is sourced from PubChem (CID 1183948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).