4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid

C25H23ClN4O6 — CID 151390906

IUPAC4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(=O)O
InChIInChI=1S/C25H23ClN4O6/c1-25(2,3)21-12-22(30-36-21)29-24(33)28-17-6-5-13(9-16(17)26)35-19-7-8-27-18-11-20(34-4)15(23(31)32)10-14(18)19/h5-12H,1-4H3,(H,31,32)(H2,28,29,30,33)
InChIKeyOUKPJJDUSWBLHW-UHFFFAOYSA-N
MW510.93 g/mol
LogP6.32
Rot. Bonds6

About 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid

4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid (PubChem CID 151390906) has the molecular formula C25H23ClN4O6 and a molecular weight of 510.93 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid
PubChem CID151390906
Molecular FormulaC25H23ClN4O6
Molecular Weight510.93 g/mol
Exact Mass510.13
IUPAC Name4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(=O)O
InChIInChI=1S/C25H23ClN4O6/c1-25(2,3)21-12-22(30-36-21)29-24(33)28-17-6-5-13(9-16(17)26)35-19-7-8-27-18-11-20(34-4)15(23(31)32)10-14(18)19/h5-12H,1-4H3,(H,31,32)(H2,28,29,30,33)
InChIKeyOUKPJJDUSWBLHW-UHFFFAOYSA-N
XLogP6.32
TPSA135.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.93
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid?
The IUPAC name of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid (CID 151390906) is 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid is COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1C(=O)O.
What is the InChIKey of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid?
The InChIKey is OUKPJJDUSWBLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O6/c1-25(2,3)21-12-22(30-36-21)29-24(33)28-17-6-5-13(9-16(17)26)35-19-7-8-27-18-11-20(34-4)15(23(31)32)10-14(18)19/h5-12H,1-4H3,(H,31,32)(H2,28,29,30,33).
What are the key properties of 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid?
4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid has a molecular weight of 510.93 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 151390906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).