2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C28H19Cl2N3O5 — CID 67377073

IUPAC2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccc(Oc2ccc3cc(Cl)ccc3n2)cc1)C(=O)O
InChIInChI=1S/C28H19Cl2N3O5/c29-18-4-8-22-16(12-18)3-10-25(31-22)38-20-6-1-15(2-7-20)11-24(28(36)37)33-26-21(27(34)35)14-17-13-19(30)5-9-23(17)32-26/h1-10,12-14,24H,11H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyCKTGGCQPVFCXNA-UHFFFAOYSA-N
MW548.38 g/mol
LogP6.69
Rot. Bonds8

About 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 67377073) has the molecular formula C28H19Cl2N3O5 and a molecular weight of 548.38 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID67377073
Molecular FormulaC28H19Cl2N3O5
Molecular Weight548.38 g/mol
Exact Mass547.07
IUPAC Name2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccc(Oc2ccc3cc(Cl)ccc3n2)cc1)C(=O)O
InChIInChI=1S/C28H19Cl2N3O5/c29-18-4-8-22-16(12-18)3-10-25(31-22)38-20-6-1-15(2-7-20)11-24(28(36)37)33-26-21(27(34)35)14-17-13-19(30)5-9-23(17)32-26/h1-10,12-14,24H,11H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyCKTGGCQPVFCXNA-UHFFFAOYSA-N
XLogP6.69
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 67377073) is 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1ccc(Oc2ccc3cc(Cl)ccc3n2)cc1)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is CKTGGCQPVFCXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O5/c29-18-4-8-22-16(12-18)3-10-25(31-22)38-20-6-1-15(2-7-20)11-24(28(36)37)33-26-21(27(34)35)14-17-13-19(30)5-9-23(17)32-26/h1-10,12-14,24H,11H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 548.38 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 67377073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).