2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid

C21H18ClN3O5 — CID 150757716

IUPAC2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nc(Cl)cc(Oc3ccccc3NC(=O)NC3CC3)c2cc1C(=O)O
InChIInChI=1S/C21H18ClN3O5/c1-29-17-9-15-12(8-13(17)20(26)27)18(10-19(22)24-15)30-16-5-3-2-4-14(16)25-21(28)23-11-6-7-11/h2-5,8-11H,6-7H2,1H3,(H,26,27)(H2,23,25,28)
InChIKeyJXEUSNRTTUTYRA-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.67
Rot. Bonds6

About 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid

2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid (PubChem CID 150757716) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid
PubChem CID150757716
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nc(Cl)cc(Oc3ccccc3NC(=O)NC3CC3)c2cc1C(=O)O
InChIInChI=1S/C21H18ClN3O5/c1-29-17-9-15-12(8-13(17)20(26)27)18(10-19(22)24-15)30-16-5-3-2-4-14(16)25-21(28)23-11-6-7-11/h2-5,8-11H,6-7H2,1H3,(H,26,27)(H2,23,25,28)
InChIKeyJXEUSNRTTUTYRA-UHFFFAOYSA-N
XLogP4.67
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The IUPAC name of 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid (CID 150757716) is 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid is COc1cc2nc(Cl)cc(Oc3ccccc3NC(=O)NC3CC3)c2cc1C(=O)O.
What is the InChIKey of 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The InChIKey is JXEUSNRTTUTYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-29-17-9-15-12(8-13(17)20(26)27)18(10-19(22)24-15)30-16-5-3-2-4-14(16)25-21(28)23-11-6-7-11/h2-5,8-11H,6-7H2,1H3,(H,26,27)(H2,23,25,28).
What are the key properties of 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid?
2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid has a molecular weight of 427.84 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 150757716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).