ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate

C20H19BrN2O4 — CID 5328837

IUPACethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cccc(Br)c1
InChIInChI=1S/C20H19BrN2O4/c1-4-27-20(24)15-11-22-16-10-18(26-3)17(25-2)9-14(16)19(15)23-13-7-5-6-12(21)8-13/h5-11H,4H2,1-3H3,(H,22,23)
InChIKeyJTCMPRGLTUXNFT-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.93
Rot. Bonds6

About ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate

ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate (PubChem CID 5328837) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate
PubChem CID5328837
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Nameethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cccc(Br)c1
InChIInChI=1S/C20H19BrN2O4/c1-4-27-20(24)15-11-22-16-10-18(26-3)17(25-2)9-14(16)19(15)23-13-7-5-6-12(21)8-13/h5-11H,4H2,1-3H3,(H,22,23)
InChIKeyJTCMPRGLTUXNFT-UHFFFAOYSA-N
XLogP4.93
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate (CID 5328837) is ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate?
The InChIKey is JTCMPRGLTUXNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-4-27-20(24)15-11-22-16-10-18(26-3)17(25-2)9-14(16)19(15)23-13-7-5-6-12(21)8-13/h5-11H,4H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate?
ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate has a molecular weight of 431.29 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxylate is sourced from PubChem (CID 5328837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).